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Here we report on the identification and characterization of suspended double-stranded Au atomic chains up to ∼4 atoms long, using a scanning tunneling microscope adapted for the fabrication and simultaneous recording of the conductance. These chains are one of the smallest structures with the highest stability connecting two metallic electrodes, identified from the evolution of the conductance in the process of the controlled breakage of the contact between two metals. Molecular dynamics simulations and density functional theory electron transport calculations help us to unveil the richness of the geometric structures appearing in the experiments in the form of double-stranded chains, their stability, and how these can evolve into the formation of monoatomic chains. This work was supported by the Generalitat Valenciana through PROMETEO2017/139, the Spanish government through Grants MAT2016-78625-C2-1-P, FIS2016-80434-P, and PID2019-109539GB-C4, and the Marı́a de Maeztu Programme for Units of Excellence in R&D (CEX2018-000805-M); by Comunidad Autónoma de Madrid through Grant S2018/NMT-4321 (NanomagCOST-CM), by the Fundación Ramón Areces, and by the European Union Graphene Flagship under Grant No. 604391. C.S. gratefully acknowledges financial support from Generalitat Valenciana with the programs GENT (CDEIGENT2018/028). J.J.P. acknowledges the computer resources and assistance provided by the Barcelona Supercomputing Center (FI-2019-2-0007) and the Universidad Autónoma de Madrid.

A naphtho[2,1-b:6,5-b′]difuran derivative was found to serve as an effective violet-emitting laser dye. It showed amplified spontaneous emission at 413 nm with the threshold of 1.1–2.9 mJ cm−2 using 0.1–0.5 wt% in polystyrene film. Lasing was also demonstrated using all-polymeric distributed-feedback lasers emitting at 411–417 nm with the threshold of 2.0–2.9 mJ cm−2. This work was supported by JSPS KAKENHI grant JP19H05716 (to H. T.) and by the “Ministerio de Ciencia, Innovación y Universidades” of Spain, via grants MAT2015-66586-R and PID2020-119124RB-I00 and by the “Generalitat Valenciana” through grant AICO/2021/093.

This paper is the first of three that overview the main mechanisms that drive the microstructure evolution in Fe alloys under irradiation. It focuses on pure a-Fe and compiles the parameters that describe quantitatively the mobility and stability of point-defects and especially their clusters, including possible reactions and criteria to decide when they should react. These parameters are the result of several years of calculations and application in microstructure evolution models. They are mainly collected from the literature and the parameter choice tries to reconcile different sets of values that, while being in general qualitatively similar, are often quantitatively not coincident. A few calculation results are presented here for the first time to support specific approximations concerning defect properties or features. Since calculations cannot cover all possible defect configurations, the definition of these parameters often requires educated guesses to fill knowledge gaps. These guesses are here listed and discussed whenever relevant. This is therefore a “hands-on” paper that: (i) collects in a single report most microstructure evolution parameters that are found in the literature for irradiated a-Fe, including a discussion of the most important mechanisms at play based on current knowledge; (ii) selects a ready-to-use set that can be employed in microstructure evolution models, such as those based on object kinetic Monte Carlo (OKMC) methods. This work also identifies parameters that are needed, but not known, hopefully prompting corresponding calculations in the future. This work has received funding from the Euratom research and training programme 2014-2018 under grant agreement No. 755039 (M4F project). This research also contributes to the Joint Programme on Nuclear Materials of the European Energy Research Alliance (EERA-JPNM).

A method based on object kinetic Monte Carlo that can account for segregation and precipitation in metallic alloys in the presence of both vacancies and self-interstitials is presented. Here the model has been applied specifically to FeCr alloys, but could be used for other alloys with proper parametrization. The model is based on the division of the simulation box into cells where only the local concentration of the alloy is considered and not the explicit location of each alloy atom, in a mean field type of approach. This concentration, together with those of neighboring cells, is used to bias defect migration taking into account the proper thermodynamics of the alloy at hand and the stiffness coefficient to include neighboring effects. The novelty of this implementation is, among other things, the explicit description of mixed pairs of point defects with the alloy element: vacancy-Cr (VCr) and self-interstitial-Cr (ICr) whenever necessary. This explicit description allows the temperature dependence of defect evolution to be correctly reproduced. In this paper we present the model in detail for the particular case of processes that take place in the presence of vacancies, to show the robustness and applicability of this method. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014–2018 under grant agreement No 633053. The views and Opinions expressed herein do not necessarily reflect those of the European Commission. This work has received funding from the Euratom research and training programme 2014–2018 under grant agreement No. 755039 (M4F project) and contributes to the EERA (European Energy Research Alliance) Joint Programme on Nuclear Materials.

High-transparency polymers, called optical polymers (OPs), are used in many thin-film devices, for which the knowledge of film thickness (h) and refractive index (n) is generally required. Spectrophotometry is a cost-effective, simple and fast non-destructive method often used to determine these parameters simultaneously, but its application is limited to films where h > 500 nm. Here, a simple spectrophotometric method is reported to obtain simultaneously the n and h of a sub-micron OP film (down to values of a few tenths of a nm) from its transmission spectrum. The method is valid for any OP where the n dispersion curve follows a two-coefficient Cauchy function and complies with a certain equation involving n at two different wavelengths. Remarkably, such an equation is determined through the analysis of n data for a wide set of commercial OPs, and its general validity is demonstrated. Films of various OPs (pristine or doped with fluorescent compounds), typically used in applications such as thin-film organic lasers, are prepared, and n and h are simultaneously determined with the proposed procedure. The success of the method is confirmed with variable-angle spectroscopic ellipsometry. Spanish Ministry of Economy and Competitivity (MINECO) and European Community (FEDER) through grant no. MAT2015-66586-R.

We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter, i.e. cyclic oligoacene or oligophenacene molecules, and disclosing how adding layers and/or end-caps (i.e. hemifullerenes) can modify their (poly)radicaloid nature. We mostly used tight-binding and finite-temperature density-based methods, the former providing a simple but intuitive picture about their electronic structure, and the latter dealing effectively with strong correlation effects by relying on a fractional occupation number weighted electron density (ρFOD), with additional RAS-SF calculations backing up the latter results. We also explore how minor structural modifications of nanotube end-caps might influence the results, showing that topology, together with the chemical nature of the systems, is pivotal for the understanding of the electronic properties of these and other related systems. A. J. P. J. and J. C. S. G acknowledge the project CTQ2014-55073-P from the Spanish Government (MINECO/FEDER) and the project AICO/2018/175 from the Regional Government (GVA/FSE). J. F. R. acknowledges the projects MAT2016-78625 from the Spanish Government (MINECO/FEDER) and projects No. PTDC/FIS-NAN/4662/2014 and No. PTDC/FIS-NAN/3668/2014 from the Portuguese Government (Fundaçao para a Ciencia e Tecnologia). D. C. is thankful to projects IT588-13 (Eusko Jaurlaritza) and CTQ2016-80955 from the Spanish Government (MINECO/FEDER). M. E. S.-S. acknowledges CONACyT-México for a PhD fellowship (ref. 591700). R. O. C. acknowledges “Generalitat Valenciana” and “Fondo Social Europeo” for a PhD fellowship (ACIF/2018/198).

Under the challenge of growing a single bilayer of Bi oriented in the (111) crystallographic direction over amorphous substrates, we have studied different thicknesses of Bi thermally evaporated onto silicon oxide in order to shed light on the dominant atomic structures and their oxidation. We have employed atomic force microscope, X-ray diffraction, and scanning electron microscope approaches to demonstrate that Bi is crystalline and oriented in the (111) direction for thicknesses over 20 nm. Surprisingly, Raman spectroscopy indicates that the rhombohedral structure is preserved even for ultra-thin layers of Bi, down to $\sim 5$ nm. Moreover, the signals also reveal that bismuth films exposed to ambient conditions do not suffer major surface oxidation., 6 pages,4 figures

Nanomaterials made of the cerium oxides CeO$_2$ and Ce$_2$O$_3$ have a broad range of applications, from catalysts in automotive, industrial or energy operations to promising materials to enhance hadrontherapy effectiveness in oncological treatments. To elucidate the physico-chemical mechanisms involved in these processes, it is of paramount importance to know the electronic excitation spectra of these oxides, which are obtained here through high-accuracy linear-response time-dependent density functional theory calculations. In particular, the macroscopic dielectric response functions $\bar\epsilon$ of both bulk CeO$_2$ and Ce$_2$O$_3$ are derived, which compare remarkably well with the available experimental data. These results stress the importance of appropriately accounting for local field effects to model the dielectric function of metal oxides. Furthermore, we reckon the materials energy loss functions $\mbox{Im} (-1/\bar{\epsilon})$, including the accurate evaluation of the momentum transfer dispersion from first-principles. In this respect, by using a Mermin-type parametrization we are able to model the contribution of different electronic excitations to the dielectric loss function. Finally, from the knowledge of the electron inelastic mean free path, together with the elastic mean free path provided by the relativistic Mott theory, we carry out statistical Monte Carlo (MC) charge transport simulations to reproduce the major features of the reported experimental reflection electron energy loss (REEL) spectra of cerium oxides. The good agreement with REEL experimental data strongly supports our approach based on MC modelling informed by ab initio calculated electronic excitation spectra in a broad range of momentum and energy transfers., Comment: 21 pages, 19 figures

The search of compounds emitting in the near-infrared (NIR) has been accelerated owing to their use in biomedical and telecommunications applications. In this regard, nanographenes (NGs) are attractive materials adequate for integration with other technologies, which have recently demonstrated amplified spontaneous emission (ASE) and lasing across the visible spectrum. Here, the optical and ASE properties of four-zigzag edged NGs of the [m,n]peri-acenoacene family are reported, whose size is increased through conjugation extension by varying n (from 3 to 5) while keeping m = 2. Results show that such 1D conjugation extension method is more efficient in terms of shifting the photoluminescence (PL) to the infrared (PL at 710 nm in the larger compound, PP-Ar) than through 2D conjugation extension as in previously reported NGs (PL at 676 nm with the largest compound FZ3, with n = 3 and m = 4). Additionally, PP-Ar shows dual-ASE (at 726 and 787 nm), whose origin is elucidated through Raman and transient absorption spectroscopies. These compounds’ potential for red and NIR lasing is demonstrated through the fabrication of distributed feedback lasers with top-layer resonators. This study paves the way towards the development of stable low-cost all-plastic NIR lasers. The authors acknowledge financial support from the “Ministerio de Ciencia, Innovación y Universidades” of Spain, European Regional Development Fund and European Social Funds (MAT2015-66586-R, PDI2019-106114GB-I00, BES-2016-077681, PGC2018-098533-B-100 and RED2018-102815-T). J.C. thanks the Junta de Andalucía of Spain (UMA18FEDERJA057). The authors also thank the Research Central Services (SCAI) of the University of Málaga. F.G. acknowledges the Spanish Government for an FPI grant. G.M.P. thanks Fondazione Cariplo (grant no 2018-0979) for the financial support. J.W. acknowledges the “Agency for Science, Technology and Research of Singapore” for financial support from A*STAR AME grant (A20E5c0089). A.M.R. and F.S. have received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. [816313]).

Van der Waals materials with narrow energy gaps and efficient response over a broadband optical spectral range are key to widen the energy window of nanoscale optoelectronic devices. Here, we characterize FePS as an appealing narrow-gap p-type semiconductor with an efficient broadband photo-response, a high refractive index, and a remarkable resilience against air and light exposure. To enable fast prototyping, we provide a straightforward guideline to determine the thickness of few-layered FePS nanosheets extracted from the optical transmission characteristics of several flakes. The analysis of the electrical photo-response of FePS devices as a function of the excitation energy confirms a narrow gap suitable for near IR detection (1.23 eV) and, more interestingly, reveals a broad spectral responsivity up to the ultraviolet region. The experimental estimate for the gap energy is corroborated by ab-initio calculations. An analysis of photocurrent as a function of gate voltage and incident power reveals a photo-response dominated by photogating effects. Finally, aging studies of FePS nanosheets under ambient conditions show a limited reactivity of the outermost layers of flakes in long exposures to air., The present work has received funding from the European Union’s Horizon 2020 research and innovation program through the European Research Council grants ERC-2017-StG-755655 2D-TOPSENSE, ERC-2018-AdG-788222 MOL-2D, under the Graphene Flagship through projects GrapheneCore2 (grant nr. 785219), and GrapheneCore3 (grant nr. 881603) and through the COST Action CA15128 MOLSPIN. The authors also acknowledge funding from the Spanish Government through the Unit of Excellence “María de Maeztu” MDM-2015-0538, through projects MAT2017- 88377-C2-2-R (AEI/FEDER), MAT2017-88377, MAT2017-89528 (AEI/FEDER), and R.F.’sJuan de la Cierva-formación fellowship FJCI-2017-32919. This work has been supported by the Generalitat Valenciana, through grants CIDEGENT/2018/004, CIDEGENT/2018/005, CDEIGENT/2019/022, the Prometeo Program of Excellence, and M.R.’s APOSTD/2020/249 fellowship.

When magnetic atoms are inserted inside a superconductor, the superconducting order is locally depleted as a result of the antagonistic nature of magnetism and superconductivity. Thereby, distinctive spectral features, known as Yu–Shiba–Rusinov states, appear inside the superconducting gap. The search for Yu–Shiba–Rusinov states in different materials is intense, as they can be used as building blocks to promote Majorana modes suitable for topological quantum computing. Here, the first observation of Yu–Shiba–Rusinov states in graphene, a non-superconducting 2D material, and without the participation of magnetic atoms, is reported. Superconductivity in graphene is induced by proximity effect brought by adsorbing nanometer-scale superconducting Pb islands. Using scanning tunneling microscopy and spectroscopy the superconducting proximity gap is measured in graphene, and Yu–Shiba–Rusinov states are visualized in graphene grain boundaries. The results reveal the very special nature of those Yu–Shiba–Rusinov states, which extends more than 20 nm away from the grain boundaries. These observations provide the long-sought experimental confirmation that graphene grain boundaries host local magnetic moments and constitute the first observation of Yu–Shiba–Rusinov states in a chemically pure system. This work was supported by AEI and FEDER under projects MAT2016-80907-P and MAT2016-77852-C2-2-R (AEI/FEDER, UE), by the Fundación Ramón Areces, and by the Comunidad de Madrid NMAT2D-CM program under grant S2018/NMT-4511. J.F.R. acknowledges financial support European Regional Development Fund Project No. NORTE-01-50145- FEDER-000019, and the UTAPEXPL/NTec/0046/2017 projects, as well as Generalitat Valenciana funding Prometeo2017/139 and MINECO Spain (Grant No. MAT2016-78625-C2). J.L.L is grateful for financial support from the Academy of Finland Projects Nos. 331342 and 336243.

All‐solution processed surface‐emitting organic distributed feedback lasers are attractive devices for low‐cost applications. Here, lasers emitting in the spectral region between 375 and 475 nm, in which both active material and resonator (1D relief gratings) are based on solution‐processable polymer films, are reported. Ten different organic compounds dispersed in polystyrene are used as active layers of the prepared devices. They include various carbon‐bridged oligo(p‐phenylenevinylene) (COPVn, with n = 1,2) derivatives and two terfluorene compounds. The synthesis and complete optical and amplified spontaneous emission properties of one of the COPV1 compounds, COPV1(Me)‐t‐Bu, designed for deep‐blue emission, are also included. The feasibility of the resonator fabrication, performed by holographic lithography with a dichromated gelatine photoresist over the active film, is successfully demonstrated for all devices. Remarkably, no resolution limitations are found even for the lowest grating period (235 nm) required for the fabrication of the laser based on COPV1(Me)‐t‐Bu. It is also demonstrated that the rectangular grating profile with duty cycle 0.75:0.25 (hill:valley) is very convenient to optimize the resonator efficacy. The Spanish team acknowledges support from the Spanish Government (MINECO) and the European Community (FEDER) through Grant No. MAT2015-66586-R. H.T. and E.N. thank the financial support from MEXT (JP19H05716 for H.T. and JP19H0549 for E.N.).

Collision cascades near a 1/2⟨111⟩{110} edge dipole in alpha-iron have been studied using molecular dynamics simulations for a recoil energy of 20 keV and two temperatures, 20 K and 300 K. These simulations show that the collision cascade induces the migration of the dislocations through glide along its slip plane. The motion of the dislocations starts at the peak of the collision cascade and expands a time scale much longer than the cascade duration, until restoring the equilibrium distance of the dipole, regardless of the damage produced by the cascade. At the initial stages, kinks are formed at the dislocation that enhance glide. When defects reach the dislocations, jogs are produced. We show that the initial dislocation motion is triggered by the shock wave of the collision cascade. The cascade morphology is also strongly influenced by the presence of the dislocations, having an elongated form at the peak of the displacement, which demonstrates the strong interaction of the dislocations with the cascade even at the early stages. Finally, we show that larger vacancy clusters are formed in the presence of dislocations compared to isolated cascades and that these clusters are larger for 300 K compared to 20 K. This work was partly supported by the Generalitat Valenciana through PROMETEO2017/139. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014–2018 and 2019–2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. EM gratefully acknowledges support from the U.S. DOE, Office of Science, Office of Fusion Energy Sciences, and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on Plasma-Surface Interactions (award no. DE-SC0008875).

Quantum confinement of graphene Dirac-like electrons in artificially crafted nanometer structures is a long sought goal that would provide a strategy to selectively tune the electronic properties of graphene, including bandgap opening or quantization of energy levels However, creating confining structures with nanometer precision in shape, size and location, remains as an experimental challenge, both for top-down and bottom-up approaches. Moreover, Klein tunneling, offering an escape route to graphene electrons, limits the efficiency of electrostatic confinement. Here, a scanning tunneling microscope (STM) is used to create graphene nanopatterns, with sub-nanometer precision, by the collective manipulation of a large number of H atoms. Individual graphene nanostructures are built at selected locations, with predetermined orientations and shapes, and with dimensions going all the way from 2 nanometers up to 1 micron. The method permits to erase and rebuild the patterns at will, and it can be implemented on different graphene substrates. STM experiments demonstrate that such graphene nanostructures confine very efficiently graphene Dirac quasiparticles, both in zero and one dimensional structures. In graphene quantum dots, perfectly defined energy band gaps up to 0.8 eV are found, that scale as the inverse of the dots linear dimension, as expected for massless Dirac fermions, Main Manuscript and Supporting Information

Chemically synthesized zigzag-edged nanographenes (NG) have recently demonstrated great success as the active laser units in solution-processed organic distributed feedback (DFB) lasers. Here, we report the first observation of dual amplified spontaneous emission (ASE) from a large-size NG derivative (with 12 benzenoid rings) dispersed in a polystyrene film. ASE is observed simultaneously at the 685 and 739 nm wavelengths, which correspond to different transitions of the photoluminescence spectrum. Ultrafast pump-probe spectroscopy has been used to ascertain the underlying photophysical processes taking place in the films. DFB lasers, based on these materials and top-layer nanostructured polymeric resonators (i.e., one or two-dimensional surface relief gratings), have been fabricated and characterized. Lasers emitting close to either one of the two possible ASE wavelengths, or simultaneously at both of them, have been prepared by proper selection of the resonator parameters. The Alicante team was funded by Spanish Government (MINECO) and European Community (FEDER), grant number MAT2015-66586-R. The researcher R.M-M was funded by a MINECO FPI fellowship (No. BES-2016-077681). The Singapore team was funded by the NRF Investigatorship programme (NRF-NRFI05-2019-0005). The Milan team has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 816313). G.M.P. acknowledges funding from Fondazione Cariplo, grant No. 2018-0979. C.D. and S.S. acknowledge funding from ERC Starting Grant SOLENALGAE (No. 679814).

10 pags., 7 figs., The increasing number of solution-processed laser compounds that can be implemented as low-cost, flexible, and/or integrated devices, makes necessary the development of reliable methods to delineate all their amplifying signatures and thus to open the door to appropriate cross-sample comparisons. Seeking to solve this problem, a new formalism to retrieve the losses and the optical gains from Amplified Spontaneous Emission (ASE) spectra as a function of the excitation density has been recently reported. In this manuscript, we explore the potential of this methodology to unveil relevant information on the photonic properties of the waveguiding devices and on the photophysics of the active materials. We demonstrate that the Variable Pump Intensity method opens the door to understand the relationship between the ASE thresholds and the optical gains and losses, it enables the extraction of the scattering/modal losses of the passive devices, and it can unveil the presence of leaky-modes and excited state absorption. In contrast, it does not perform too well in samples with multiple active species in its current implementation. We have substantiated all these findings using organic semiconductor thin films, several dye-doped polymer thin films and solutions of boron hydride., The researchers from the University of Alicante and LC acknowledge financial support from the Spanish Ministerio de Economía y Competitividad (MINECO) and the European FEDER funds through Grant numbers MAT2015-66586-R and MAT2017-83856-C3-1, respectively.

As the first of a series of molecular solenoids, two classes of dithia[7]helicenes (coil-shaped molecules with sulfur atoms integrated within a helical conjugated system) have been devised and synthesized to be used in molecular electronics. We used a modular assembly of fragments using Pd catalyzed coupling reactions and a final photocyclization step for the syntheses; this strategy gave us straightforward access to helicenes bearing thiophene end rings with either exo or endo topologies. Unequivocal structural characterization was carried out by X-ray crystallography. In the solid state, their crystal architectures show little similarities; both can be considered an ensemble of heterochiral dimers (P/M) that are themselves very different in nature in light of their main pairing interactions. On a gold surface, the effect of the sulfur atom is to strengthen their binding to the electrodes, as manifested by scanning tunneling microscopy (STM) performed at room temperature. Different coating patterns were observed for each class of molecule, although the most prominent finding is that we could see resolved STM images of a single molecule, with a full display of its inherent chirality under room temperature conditions. Financial support by the Spanish Ministry of Economy and Competitiveness (MAT2016-78625-C2-1-P and MAT2016-78625-C2-2-P), the Generalitat Valenciana (PROMETEO/2017/139 and CDEIGENT/2018/028), and finally the University of Alicante (VIGROB-285 and 188) is gratefully acknowledged.

In the present work a new material based on the recently developed graphite flakes-SiC particles/metal composite, is described. The latter was processed by gas-pressure infiltration of the liquid metal into a preform obtained by packing a mixture of graphite flakes and SiC particles. Its microstructure consists of alternating layers of oriented graphite flakes and metal-particles composite, and, thus, it is highly anisotropic. Its highest thermal conductivity (>300 Wm−1K−1), attained in the plane parallel to the flakes plane, makes it suitable for heat sinking applications. Replacing SiC by particles of similar size and of ferromagnetic nature (Fe, Co and Ni), a material with moderate-to-high magnetic permeability and reasonably high thermal conductivity, has been produced. Mixtures of packed magnetic particles and graphite flakes were infiltrated with pure magnesium. In order to avoid chemical reaction, Co and Ni particles were carbon coated. Optimizing the combination of thermal conductivity and magnetic properties requires proper control of liquid metal infiltration variables, such as, temperature, pressure and contact time before metal solidification. The authors acknowledge partial financial support from the “Ministerio de Ciencia e Innovación” (grant MAT2016-77742-C2-2-P).

Electrochemically generated chemiluminescence (ECL) from solid-state poly(9,9′-octylfluorene) films was obtained by the successive electrochemical injection of polarons with opposite sign (annihilation ECL) in double potential steps. The processes involved in the recombination of polarons, the quenching of the electrochemically generated excitons, and the emission stability have been also analyzed. A systematic study at various electrochemical potentials has been carried out to determine optimal conditions to obtain a maximum ECL intensity, particularly with potentials of 0.4 V beyond the doping onsets (for both p- and n-doping). Results show that while the ECL emission is slightly affected by the potential of the emission, it is strongly dependent on the charging potential. Under large charging potential, the electrochemically generated excitons formed in the emission step get quenched by an excess of polarons and bipolarons that are detrimental to ECL. The maximum emission is obtained when the applied potentials are 0.4 V over the doping onset of the polymer conjugated chain. After partial depletion of the excess of polarons, the emission coming from the recombination of balanced polarons of opposite sign is observed. The stability of ECL emission in the optimal range was determined in continuous cathodic–anodic pulses. A rapid loss of the intensity in the initial stages is observed due to the dissolution of low molecular weight polymer fragments that become soluble upon electrochemical doping. The emission spectrum remains stable during the complete lifetime of the polymer. The spectral shape of PFO films indicates that the emission occurs mainly from the β-phase domains in which the electrochemical charge is preferentially injected. Authors acknowledge financial support from the Spanish Ministry of Economy Explora Ciencia Project MAT2013-49534-EXP.

Carbon nanotube properties can be modified by ion irradiation; therefore it is important to know the manner in which ions deposit energy (how much and where) in the nanotubes. In this work, we have studied, experimentally and with a simulation code, the irradiation of multi-walled carbon nanotubes (MWCNT), supported on a holey amorphous carbon (a-C) substrate, with low energy (2–10 keV/u) H+ and H2+ molecular beams, impinging perpendicularly to the MWCNT axis. The energy distribution of protons traversing the nanotubes (either from the H+ beam or dissociated from the H2+ beam) was measured by the transmission technique in the forward direction. Two well-differentiated peaks appear in the experimental energy-loss distribution of the fragments dissociated from the molecular H2+ beam, in correspondence to the ones detected with the proton beam. One is the low-energy loss peak (LELP), which has a symmetric width; the other is the high-energy loss peak (HELP), which shows an asymmetric broadening towards larger energy loss than the corresponding proton energy distribution. A semi-classical simulation, accounting for the main interaction processes (both elastic and inelastic), of the proton trajectories through the nanotube and the supporting substrate has been done, in order to elucidate the origin of these structures in the energy spectra. Regarding the H+ energy spectrum, the LELP corresponds to projectiles that travel in quasi-channelling motion through the most outer walls of the nanotubes and then pass through the substrate holes, whereas the HELP results mostly from projectiles traversing only the a-C substrate, with the asymmetry broadening being due to a minor contribution of those protons that cross the a-C substrate after exiting the nanotube. The broadening of the peaks corresponding to dissociated fragments, with respect to that of the isolated protons, is the result of vicinage effects between the fragments, when travelling in quasi-channelling conditions through the outer layers of the nanotube, and Coulomb explosion just after exiting the target. The excellent agreement between the measured and the simulated energy spectra of the H+ beam validates our simulation code in order to predict the energy deposited by ion beams in carbon nanotubes. This work has been financially supported by Fondecyt 1100759, Fondecyt 1121203 and USM-DGIP 11.11.11, Anillo ACT1108, Proyecto Basal FB0821 - CONICYT, the Spanish Ministerio de Economía y Competitividad and European Regional Development Fund (Projects FIS2014-58849-P and PGC2018-096788-B-I00), and Fundación Séneca (Project No. 19907/GERM/15).

Surface-emitting distributed feedback (DFB) lasers with both, resonator and active material based on solution-processable polymers, are attractive light sources for a variety of low-cost applications. Besides, the lasers should have competitive characteristics compared to devices based on high-quality inorganic resonators. Here, we report high performing all-solution-processed organic DFB lasers, consisting of water-processed photoresist layers with surface relief gratings located over the active films, whose emission properties can be finely tuned through resonator design. Their laser threshold and efficiency are simultaneously optimized by proper selection of residual resist thickness and grating depth, d. Lowest thresholds and largest efficiencies are obtained when there is no residual layer, while a trade-off between threshold and efficiency is found in relation to d, because both parameters decrease with decreasing d. This behaviour is successfully explained in terms of an overlap factor r, defined to quantify the interaction strength between the grating and the light emitted by the active film and traveling along it, via the evanescent field. It is found that optimal grating depths are in the range 100–130 nm (r ~ 0.5−0.4). Overall, this study provides comprehensive design rules towards an accurate control of the emission properties of the reported lasers.

The design, synthesis and evaluation of the amplified spontaneous emission (ASE) properties of a series of arylalkynyl-benzo[c][1,2,5]thiadiazole (BTD) and [1,2,5]thiadiazolo[3,4-g]quinoxaline (TDQ) derivatives are described. The synthetic strategy entailed the use of Sonogashira and Stille reactions based on the different aromatic natures of the two cores. The ASE properties were measured in thin polystyrene (PS) films doped with different concentrations of the synthesised compounds. BTD derivatives showed narrowing of the photoluminescence spectra (PL), thus revealing their potential laser applications. Only one TDQ derivative showed ASE. X-ray diffraction analysis was carried out to understand the observed results and to establish structure–property relationships. Molecules that showed strong molecular packing quenched the PL emission, thus giving rise to higher ASE thresholds. This is the first study in which ASE has been studied in BTD and TDQ derivatives and it represents a step forward in understanding this class of compounds for laser applications. The Alicante team acknowledges support from Ministerio de Ciencia, Innovación y Universidades, Spain, under projects MAT2015-66586-R (MINECO/FEDER), FIS2017-82919-R (MINECO/AEI/FEDER,UE) and FIS2015-66570-P (MINECO/FEDER). The authors acknowledge financial support from the Junta de Comunidades de Castilla-La Mancha (JCCM-FEDER) (project SBPLY/17/180501/000189), the Spanish Ministry of Economy and Competitiveness (CTQ2013-45415P) and Gobierno Vasco-Eusko Jaularitza (IT-673-13). R. Martı´n is grateful to the MEC for an FPU studentship.

The standard procedure to identify the hole- or electron-acceptor character of amorphous organic materials used in OLEDs is to look at the values of a pair of basic parameters, namely, the ionization potential (IP) and the electron affinity (EA). Recently, using published experimental data, the present authors showed that only IP matters, i.e., materials with IP &gt, 5.7 (&lt, 5.7) showing electron (hole) acceptor character. Only three materials fail to obey this rule. This work reports ab initio calculations of IP and EA of those materials plus two materials that behave according to that rule, following a route which describes the organic material by means of a single molecule embedded in a polarizable continuum medium (PCM) characterized by a dielectric constant &epsilon, PCM allows to approximately describe the extended character of the system. This &ldquo, compound&rdquo, system was treated within density functional theory (DFT) using several combinations of the functional/basis set. In the preset work &epsilon, was derived by assuming Koopmans&rsquo, theorem to hold. Optimal &epsilon, values are in the range 4.4&ndash, 5.0, close to what is expected for this material family. It was assumed that the optical gap corresponds to the excited state with a large oscillator strength among those with the lowest energies, calculated with time-dependent DFT. Calculated exciton energies were in the range 0.76&ndash, 1.06 eV, and optical gaps varied from 3.37 up to 4.50 eV. The results are compared with experimental data.

[EN] Zigzag edges of neutral armchair–oriented Graphene Nano–Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its consequences should be investigated. Total energy calculations of finite ribbons using spin–polarized Density Functional Theory (DFT) show that ribbon's charging is feasible. Energies for Pariser-Parr-Pople (PPP) model Hamiltonian are compatible with DFT allowing the study of larger systems. Results for neutral ribbons indicate: i) the fundamental gap of spin–polarized (non–polarized) solutions is larger (smaller) than experimental data, ii) the ground state is spin–polarized, a characteristic still not observed experimentally. Total energy of GNRs decreases with the number of captured electrons reaching a minimum for a number that mainly depends on zigzag–edges size. The following changes with respect to neutral GNRs are noted: i) the ground state is not spin–polarized, ii) fundamental gap is in-between that of spin–polarized and non–polarized solutions of neutral ribbons, iii) while in neutral ribbons valence and conduction band onsets vs. the fundamental gap, linearly and symmetrically approach mid–gap with slope 0.5, charging induces Fermi level pinning, i.e., the slopes of the valence and conduction bands being about 0.1 and 0.9, in agreement with experiment., This work has been Partial financial support by the Spanish “Ministerio de Ciencia, Innovación y Universidades”(Grants FIS2015-64222-C2-1-P, FIS2015-64222-C2-2-P, MAT2016-77742-C2-2-P and AYA2015-66899-C2-2-P), and the Universidad de Alicante is gratefully acknowledged.

The question of how loops nucleate and grow in α-Fe under irradiation is addressed using object kinetic Monte Carlo with parameters from molecular dynamics and density functional theory calculations. Two models are considered for the formation of loops, both based on recent atomistic simulations. In one model loops are formed by the interaction between ½ loops. In a second model small interstitial clusters, nucleated in the collision cascade, can grow as or ½ loops. Comparing results from the calculations to experimental measurements of loop densities, ratios and sizes produced by Fe+ 100 keV irradiation of UHP Fe thin films at room temperature, the validity of the models is assessed. For these experimental conditions, the reaction model does not seem to be very efficient in the production of loops due to the fast recombination of ½ loops to surfaces. Therefore, in our thin film simulations (at very low carbon concentrations) most loops are a result of the nucleation model. In bulk simulations this effect could change since the probability of interactions between ½ loops would increase. Moreover, simulations show that total visible cluster concentration depends strongly on sample thickness and carbon content, while crystal orientation does not seem to have a significant role. Finally, the ratio of to ½ visible clusters changes with increased carbon concentration. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The research leading to these results is partly funded by the European Atomic Energy Communitys (Euratom) Seventh Framework Programme FP7/2007e2013 under grant agreement No. 604862 (MatISSE project) and in the framework of the EERA (European Energy Research Alliance) Joint Programme on Nuclear Materials.

[EN] The report of the Meissner effect in annealed samples of K3Tp (Tp = p-terphenyl) above 120 K has raised the interest in this deceptively simple material concerning superconductivity. We have investigated the structural integrity of the Tp framework in the annealed samples of KxTp at increasing processing time and temperature T. Our experimental studies show that both K2Tp and K3Tp mixing stoichiometries have identical Raman (solid state) and UV–vis (1,2-dimethoxyethane solution) spectra, being consistent with the molecular dianion by density functional theory and time-dependent density functional theory simulations. Magnetization vs T plots show no signs of superconductivity and neither do conductance vs T plots. Searching for potentially active minor byproducts formed during thermal processing, the role of K-doped poly(p-phenylene) has been examined, but it does not seem to explain the reported effects either. Further efforts are needed to explain the nature of this elusive phenomenon., Financial support by the Spanish Ministry of Economy and Competitiveness (FIS2015-64222-C2-1-P, MAT2014-52405-C2-2-R, and MAT2016-78625-C2-1-2-P), the Generalitat Valenciana (Grant PROMETEO/2017/139), and the University of Alicante (VIGROB-285) is gratefully acknowledged. M.C. thanks the VIDI of the University of Alicante for a predoctoral grant. A.G. greatly appreciates the computational resources provided by the Department of Applied Physics of the University of Alicante.

The chemical synthesis of nanographene molecules constitutes the bottom-up approach toward graphene, simultaneously providing rational chemical design, structure-property control and exploitation of their semiconducting and luminescence properties. Here, we report nanographene-based lasers from three zigzag-edged polycyclic aromatics. The devices consist of a passive polymer film hosting the nanographenes and a top-layer polymeric distributed feedback resonator. Both the active material and the laser resonator are processed from solution, key for the purpose of obtaining low-cost devices with mechanical flexibility. The prepared lasers show narrow linewidth (, Chemically synthesized graphene nanosheets offer device design flexibility and improved optoelectronic performance. Here, the authors report solution-processed distributed feedback lasers with graphene nanosheets as active media having linewidths

Present technologies allow fabrication of aluminum/diamond particles composites with excellent thermal properties, in particular showing the by far highest Thermal Conductivity of any of the materials being evaluated for thermal management. Although there is a widespread consensus concerning the essential role that the interface plays, it is not yet fully clear how the aluminum carbide formed at the interface affects thermal properties. In particular, how it affects the stability of the thermal properties of composites subjected to thermal treatments under wetting conditions. This is precisely the objective of the present work. To this end, samples were fabricated by means of gas pressure infiltration of liquid Al into preforms of packed diamond particles. Infiltration was carried out at two temperatures and three contact times. Thermal fatigue with cooling phase in water and performance in moisture environments at temperatures close to 100 °C were evaluated. The results show that those samples having low amounts of carbide at the interface (shorter contact times) are more prone to a decrease of the thermal conductivity. The authors acknowledge the “Ministerio de Economía y Competitividad” for partial financial support trough project MAT2011-25029.

Experiments showed that multiwalled carbon nanotubes (MWCNT) can be used as masks gainst irradiation to create metallic nanowires in a substrate. In order to understand the limitations of this application, it is interesting to know the energy and number of carbon atoms emerging from the MWCNT after the irradiation and how the structure of the MWCNT is modified. Using a molecular dynamics code that we have previously developed, we have simulated the continuous irradiation of MWCNT with carbon and argon projectiles. We have obtained that the use of carbon instead of argon to irradiate the MWCNT increases de effectiveness of the MWCNTs as masks, due to the ability of the carbon projectiles to be part of the MWCNT structure and partially mend the damage produced during irradiation. We have analyzed the number, energy, and spatial distribution of the recoils generated during irradiation and the change of the MWCNT structure as a function of the incident energy (100 and 500 eV), fluence (up to 4:5 · 1015 ions=cm2), and number of shells (up to 5-shells) of the MWCNT. These results determine the effectiveness of MWCNT as a mask, being useful to understand whether the atoms emerging from the MWCNT produce damage in the substrate or not. We find that for carbon projectiles the efficiency of MWCNT as masks does not depend much on the fluence, but on the number of nanotube shells and projectile incident energy. On the other hand, for a given nanotube and fluence, we observe a threshold incident energy below which the nanotube acts as a perfect mask. This work has been financially supported by the Spanish Ministerio de Economía y Competitividad and the European Regional Development Fund (Project FIS2010-17225).

Taking advantage of nuclear spins for electronic structure analysis, magnetic resonance imaging, and quantum devices hinges on knowledge and control of the surrounding atomic-scale environment. We measured and manipulated the hyperfine interaction of individual iron and titanium atoms placed on a magnesium oxide surface by using spin-polarized scanning tunneling microscopy in combination with single-atom electron spin resonance. Using atom manipulation to move single atoms, we found that the hyperfine interaction strongly depended on the binding configuration of the atom. We could extract atom- and position-dependent information about the electronic ground state, the state mixing with neighboring atoms, and properties of the nuclear spin. Thus, the hyperfine spectrum becomes a powerful probe of the chemical environment of individual atoms and nanostructures. Fil: Willke, Philip. Ewha Womans University; Corea del Norte. IBM Almaden Research Center; Estados Unidos. Institute for Basic Science; Corea del Norte Fil: Bae, Yujeong. Ewha Womans University; Estados Unidos. Institute for Basic Science; Corea del Norte. IBM Almaden Research Center; Estados Unidos Fil: Yang, Kai. IBM Almaden Research Center; Estados Unidos Fil: Lado, Jose Luis. International Iberian Nanotechnology Laboratory; Portugal. Universitat Zurich; Suiza Fil: Ferrón, Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina Fil: Choi, Taeyoung. Seoul National University; Corea del Sur. Ewha Womans University; Estados Unidos Fil: Ardavan, Arzhang. University of Oxford; Reino Unido Fil: Fernandez Rossier, Joaquín. International Iberian Nanotechnology Laboratory; Portugal Fil: Heinrich, Andreas. Seoul National University; Corea del Sur. Ewha Womans University; Estados Unidos Fil: Lutz, Christopher. IBM Almaden Research Center; Estados Unidos

The Kinetic Monte Carlo (KMC) algorithm is a particularly apt technique to simulate the complex processing of semiconductor devices. In this review, some of the main processes used for semiconductor industries to manufacture transistor from semiconductor materials, namely implantation, annealing and epitaxial growth are reviewed. The evolution of defects created during such processing for the particular, and well known case, of silicon, is commented. Kinetic Monte Carlo modeling is introduced and contrasted briefly with a continuum approach. Particular models of different phenomena, using both object and lattice KMC, are shown: point defect migration, cluster formation, dopant activation and deactivation, damage accumulation, amorphization, recrystallization, solid phase and selective epitaxial regrowth, etc. In this work we describe the models, its implementation into KMC, and we show several comparisons with significant experimental data validating the KMC approach and showing its capabilities. How extra capabilities can be included by extending the models to current problems in the semiconductor industry is also commented, in particular the use of SiGe alloys and the introduction of stress dependencies.

Magnetic insulators are a key resource for next-generation spintronic and topological devices. The family of layered metal halides promises varied magnetic states, including ultrathin insulating multiferroics, spin liquids, and ferromagnets, but device-oriented characterization methods are needed to unlock their potential. Here, we report tunneling through the layered magnetic insulator CrI₃ as a function of temperature and applied magnetic field.We electrically detect the magnetic ground state and interlayer coupling and observe a fieldinducedmetamagnetic transition.The metamagnetic transition results in magnetoresistances of 95, 300, and 550% for bilayer, trilayer, and tetralayer CrI₃ barriers, respectively.We further measure inelastic tunneling spectra for our junctions, unveiling a rich spectrum consistent with collective magnetic excitations (magnons) in CrI₃., Gordon and Betty Moore Foundation (Grant GBMF4541)

Thin-film organic lasers are attractive light sources for a variety of applications. Recently, it is reported that carbon-bridged oligo(p-phenylenevinylene)s (COPVn with repeating unit n = 1–6) function as unique laser dyes which combine high fluorescence efficiency, wavelength tunability, and both thermal and photostability, making them ideal for use in organic semiconductor lasers. However, in order to obtain such excellent properties, COPVn require blending in a matrix, such as a thermoplastic polymer, thus leading to miscibility issues, limited absorption, and charge transporting properties. Here, high-performance lasers with a novel active polymer poly-COPV1, based on the basic unit of COPV1 and prepared as a high-quality neat film, are reported which overcome the trade-off between the device performance and durability. The prepared lasers show thresholds 30 times lower and operational lifetimes 300 times longer than devices based on COPV1 dispersed in polystyrene. The low threshold operation allows the poly-COPV1 lasers to be pumped by a nitride diode laser., Spanish Government (MINECO). Grant Numbers: MAT2011-28167-C02-01, MAT2015-66586-R European Community (FEDER) MINECO FPI Fellowship. Grant Number: BES-2009-020747 Junta de Castilla y León (JCYL) Postdoctoral Fellowship. Grant Number: SA046U16 MEXT. Grant Numbers: 16H04106, 15H05754 Engineering and Physical Sciences Research Council. Grant Numbers: EP/K503162/1, EP/J009016/1 Royal Society Wolfson Research

Perylenediimide (PDI) dyes dispersed in polymer films have demonstrated great success as active materials in thin-film organic lasers (TFOLs). The type of matrix used to host the dye and the dye doping rate are both crucial parameters to optimize laser performance. This work reports the study of two soluble PDIs, the comercial derivative perylene orange (PDI-O) emitting at around 580 nm, and a new dye (b-PDI-A) with substituents at the 1,7 bay positions of the PDI core emitting at around 620 nm, dispersed at different doping levels (up to 8 and 50 wt %, for PDI-O and b-PDI-A, respectively) in two widely used polymers for optoelectronics, polystyrene (PS) and poly(methyl methacrylate) (PMMA). The main goal is to determine which of these two polymers, and at which dye concentration, provides the best results for their use in TFOLs. The assessment of the active materials has been carried out through the analysis of their absorption, photoluminescence, and amplified spontaneous emission (ASE) properties. Their capability to form high-quality optical waveguides has also been studied by determining gain coefficients and waveguide losses. Results have shown that for both types of PDI derivatives PS is better than PMMA at any concentration, which means larger photoluminescence efficiency, lower ASE thresholds, longer ASE operational lifetimes, larger gain, and lower propagation waveguide losses. In addition, the onset concentration at which dye aggregation becomes significant as to negatively affect the optical properties is lower in PMMA than in PS; thus, the larger the blending ratio, the larger the superiority of PS with respect to PMMA is. Financial support from Spanish Ministerio de Economía y Competitividad (MINECO) and the European FEDER funds through Grants MAT2015-66586-R and CTQ2016-77039-R (AEI/FEDER, UE) is gratefully acknowledged. R.M-M is supported by a MINECO FPI contract (no. BES-2016-077681). M.A.D-G acknowledges support from the University of Alicante and to the Spanish Ministry of Education (grant no. PR2015-00390) to perform a sabbatical stay at UCSB.

The objective of this work is to investigate whether any combination of metal and magnetic particles may fit the specifications of electric conversion applications, which require, among other properties, sufficiently high magnetic permeability and thermal conductivity and a low (adjustable) thermal expansion coefficient. After having explored a wide variety of combinations, guided by both chemical and physical considerations, it was decided to investigate composites fabricated by gas pressure infiltration of Ag or Ag3wt%Si alloys into compacts of bimodal mixtures of diamond (high thermal conductivity) and iron particles (high magnetic permeability). Three average particle sizes of each component were used to fabricate the composites, namely, diamond particles of 230, 285 and 295 μm and iron particles of 30, 42 and 398 μm. In addition the volume fraction varied in the ranges 0.1–0.59 (diamond) and 0.12–0.43 (iron). In order to avoid alloying with the infiltrating metal and iron-diamond reaction, iron particles were coated with amorphous carbon. The results indicate that only composites containing a volume fraction of carbon-coated iron particles higher than 0.4 showed properties (a thermal conductivity higher than 200 W/mK and a relative magnetic permeability above 0.3) within the range valid for electric conversion applications. Composites containing non-coated iron particles reached in almost all cases very low values of both properties. The authors acknowledge partial financial support from “Ministerio de Ciencia e Innovación” (grant MAT2016-77742-C2-2-P).

The ten articles [1–10] included in this Special Issue on “Liquid Metals” do not intend to comprehensively cover this extensive field, but, rather, to highlight recent discoveries that have greatly broadened the scope of technological applications of these materials. Improvements in understanding the physics of liquid metals are, to a large extent, due to the powerful theoretical tools in the hands of scientists, either semi-empirical [1,5,6] or ab initio (molecular dynamics, see [7]). Surface tension and wetting at metal/ceramic interfaces is an everlasting field of fundamental research with important technological implications. The review of [2] is broad enough, as the work carried out at Grenoble covers almost all interesting matters in the field. Some issues of interest in geophysics and astrophysics are discussed in [3]. The recently discovered liquid–liquid transition in several metals is dealt with in [4]. The fifth contribution [5] discusses the role of icosahedral superclusters in crystallization. In [6], thermodynamic calculations are carried out to identify the regions of the ternary phase diagram of Al-Cu-Y, where the formation of amorphous alloys is most probable. Experimental data and ab initio calculations are presented in [7] to show that an optimal microstructure is obtained if Mg is added to the Al-Si melt before than the modifier AlP alloy. Shock-induced melting of metals by means of laser driven compression is discussed in [8]. With respect to recent discoveries, one of the most outstanding developments is that of gallium alloys that are liquid at room temperature [9], and that, due to the oxide layer that readily cover their surface, maintain some “stiffness”. This has opened the possibility of 3D printing with liquid metals. The last article in this Special Issue [10] describes nano-liquid metals, a suspension of liquid metal and its alloy containing nanometer-sized particles. A room-temperature nano-liquid metal and its alloys were first introduced in the area of cooling high heat flux devices, which now is a commercial reality. However, their applications are not only in chip cooling, and can also be extended to waste heat recovery, kinetic energy harvesting, thermal interface material, etc. This is mainly due to properties such as low melting point, high thermal and electrical conductivity, as well as other additional physical or chemical properties. These articles are summarized in more detail hereafter [...]

We present molecular dynamics simulations with empirical potentials to study the type of defects produced when irradiating graphene with low energy carbon ions (100 eV and 200 eV) and different dose rates. Simulations show the formation of very stable structures such as dimers, single chains of carbons and double chains of carbons. These structures are similar to those described in the literature, observed experimentally when irradiating graphene. For high doses or dose rates, the formation of nanopores is observed, similar to previous results by other authors for higher energies of the implanted ions. These simulations show how tunning the different parameters of irradiation conditions can be used to selectively create defects in graphene. This work is supported by the Generalitat Valenciana through grant reference PROMETEO2012/011 and the Spanish government through grant FIS2010-21883.

Experiments on liquid metal infiltration into porous preforms at low overpressures give a linear relationship between the square of the infiltrated height and the applied over-pressure. This result can be derived from Darcy’s law under the Slug Flow Hypothesis SFH. Two features characterize SFH: (i) a step-like drainage curve, i.e., homogeneous, not necessarily full, filling of the empty space, and (ii) a linear drop of pressure through the infiltrated sample. However, experimental data do also indicate that, in most cases, (i) is not fulfilled. In this work, going beyond SFH, we utilize several combinations of drainage curve (Brooks and Corey, Van Genuchten and percolation) and permeability (Mualem, Burdine and a power law) to investigate whether the linear relationship may show up even though the SFH is not fulfilled. We show that, at low over-pressures, the integro-differential equation which describes this system admits a power law solution whose exponent and constant can be analytically related to the model parameters. This allows to predict that all combinations, except those including Burdine permeability, reproduce that linear relationship. In addition, the remaining six give a proportionality coefficient ≥1 as in SFH, actually is equal to 1 only for full filling (in the case of Mualem the coefficient of the drainage curve has to be ≤1). However, only the two combinations based upon Percolation have a drainage curve with an exponent that can be less than 1, in agreement with recent experimental studies. Finally, albeit the drainage curve is not a step function, pressure approximately varies linearly throughout the infiltrated sample. The present analysis and methodology may be of help in a variety of fields such as soil science, oil extraction, hydrology, geophysics, metallurgy, etc. This work has been partially supported by the Spanish MEC (MAT2011-25029 and AYA2013-42184P).

A wealth of experimental data indicate that while capillarity controlled infiltration gives an infiltration length that varies with the square root of time, reactive infiltration is characterised by a linear relationship between the two magnitudes. In addition the infiltration rate in the latter is at least two orders of magnitude greater than in the former. This work is addressed to investigate imbibition of a non-wetting, albeit reactive, liquid into a capillary, within the framework of a simple model that includes capillarity effects, viscosity and gravity. The capillary radius is allowed to vary, due to reaction, with both position and time, according to either an interface or a diffusion law. The model allows for capillary closure when reaction kinetics dominates imbibition. At short times, and depending on whether infiltration is capillarity or gravity controlled, the infiltrated length varies either as the square root or linearly with time. This suggest the following track for reactive infiltration: i) In most cases, the contact angle is initially larger than $90^\circ$, ii) after some time, reaction gradually replaces the interface liquid/preform by the liquid/reaction product interface and, concomitantly, the contact angle gets closer to $90^\circ$, iii) beyond that time, gravity triggers infiltration (actually the contact angle does not need to be smaller than $90^\circ$ for the initiation of infiltration due to the metallostatic pressure exerted by the liquid metal on top of the porous preform), iv) thereafter infiltration is controlled by viscosity and gravity, provided that, due to reaction, the contact angle remains close to that at which infiltration was initiated., 13 pages, 7 fig

Two-dimensional (2D) distributed feedback (DFB) lasers with gratings imprinted by thermal nanoimprint lithography on the active film are reported. They show thresholds for lasing of ∼10 kW/cm2, similar to the most efficient imprinted DFB lasers reported; and long operational lifetimes (under ambient conditions) of ∼12 × 104 pump pulses. The key for their successful operation has been the selection of a highly efficient and stable dye, perylene orange (PDI-O), and a proper matrix to host it, the fluoro-modified thermoplastic resist mr-I7030R, which has enabled 2D imprinting while preserving the dye optical properties. The use of the UV-curable resist SU8 as an alternative matrix for PDI-O to be imprinted by combined nanoimprint and photolithography was also investigated, and was concluded to be unsuccessful due to severe photoluminescence quenching. By replacing PDI-O with Rhodamine 6G, lasers with reasonable thresholds, but with significantly inferior operational lifetimes in comparison to PDI-O/mr-I7030R devices, were obtained., We thank support from the Spanish Government (MINECO) and the European Community (FEDER) through Grants MAT2011-28167-C02 and MAT2015-66586-R, as well as to the University of Alicante. M.M-V. has been partly supported by a MINECO FPI fellowship (no. BES-2009-020747) and by a Junta de Castilla y León grant (no. SA046U16).

Irradiation with low energy Ar ions of graphene membranes gives rise to changes in the mechanical properties of this material. These changes have been associated to the production of defects, mostly isolated vacancies. However, the initial state of the graphene membrane can also affect its mechanical response. Using molecular dynamics simulations we have studied defect production in graphene membranes irradiated with 140 eV Ar ions up to a dose of 0.075 × 1014 ions/cm2 and different initial strains, from −0.25% (compressive strain) to 0.25% (tensile strain). For all strains, the number of defects increases linearly with dose with a defect production of about 80% (80 defects every 100 ions). Defects are mostly single vacancies and di-vacancies, although some higher order clusters are also observed. Two different types of di-vacancies have been identified, the most common one being two vacancies at first nearest neighbours distance. Differences in the total number of defects with the applied strain are observed which is related to the production of a higher number of di-vacancies under compressive strain compared to tensile strain. We attribute this effect to the larger out-of-plane deformations of compressed samples that could favor the production of defects in closer proximity to others. Fil: Martinez Asencio, J.. Universidad de Alicante; España Fil: Ruestes, Carlos Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina Fil: Bringa, Eduardo Marcial. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina Fil: Caturla, M. J.. Universidad de Alicante; España

Amphiphilic and lipophilic donor–acceptor naphthalimide–oligothiophene assemblies exhibiting almost identical intramolecular properties, but differing in their intermolecular interactions, have been synthesized. Here we analyze the effect of replacing the normally used lipophilic alkyl chains with hydrophilic ones in directing molecular aggregation from an antiparallel to a parallel stacking. This different molecular packing of the amphiphilic, NIP-3TAmphi, and lipophilic, NIP-3TLipo, systems is assessed by electronic spectroscopies, scanning electronic microscopy and DFT quantum-chemical calculations. Theoretical calculations indicate that the presence of amphiphilic interactions promotes a face-to-face parallel arrangement of neighbor molecules, which induces improved electronic coupling and therefore enhances the charge transport ability and photoconducting properties of this type of materials. Time of flight and photoconducting measurements are used to determine the impact of the amphiphilic and lipophilic interactions on their possible performance in optoelectronic devices. We thank the MINECO of Spain (MAT2014-52305-P and MAT2016-77608-C3-2-P) and the UCM-BSCH joint project (GR3/14-910759), for financial support at Complutense University of Madrid. Research at University of Malaga was supported by MINECO (CTQ2015-66897-P) and Junta de Andalucia (P09-4708). R. P. O. and I. A.-M. thank the MINECO of Spain for a “Ramón y Cajal” research contract and for a predoctoral fellowship, respectively. The work performed at the University of Alicante was funded by MINECO through grant no. MAT-2011-28167-C02-01.

We propose a mechanism to drive singlet-triplet spin transitions electrically in a wide class of graphene nanostructures that present pairs of in-gap zero modes, localized at opposite sublattices. Examples are rectangular nanographenes with short zigzag edges, armchair ribbon heterojunctions with topological in-gap states, and graphene islands with sp3 functionalization. The interplay between the hybridization of zero modes and the Coulomb repulsion leads to symmetric exchange interaction that favors a singlet ground state. Application of an off-plane electric field to the graphene nanostructure generates an additional Rashba spin-orbit coupling, which results in antisymmetric exchange interaction that mixes S=0 and S=1 manifolds. We show that modulation in time of either the off-plane electric field or the applied magnetic field permits performing electrically driven spin resonance in a system with very long spin-relaxation times. This work has been financially supported, in part, by FEDER funds. We acknowledge financial support from Marie-Curie-ITN Grant No. 607904-SPINOGRAPH, FCT, under the Projects No. PTDC/FIS-NAN/4662/2014 and No. PTDC/FISNAN/3668/2014, and MINECO-Spain (Grant No. MAT2016-78625-C2).

Two-dimensional semiconducting materials are particularly appealing for many applications. Although theory predicts a large number of two-dimensional materials, experimentally only a few of these materials have been identified and characterized comprehensively in the ultrathin limit. Lead iodide, which belongs to the transition metal halides family and has a direct bandgap in the visible spectrum, has been known for a long time and has been well characterized in its bulk form. Nevertheless, studies of this material in the nanometer thickness regime are rather scarce. In this article we demonstrate an easy way to synthesize ultrathin, highly crystalline flakes of PbI2 by precipitation from a solution in water. We thoroughly characterize the produced thin flakes with different techniques ranging from optical and Raman spectros-copy to temperature-dependent photoluminescence and electron microscopy. We compare the results to ab initio calculations of the band structure of the material. Finally, we fabricate photodetectors based on PbI2 and study their optoelectronic properties., main text 20 pages + 10 figures, supporting information 16 pages + 17 figures

We report on the fabrication, transport measurements, and density functional theory (DFT) calculations of atomic-size contacts made of gadolinium (Gd). Gd is known to have local moments mainly associated with f electrons. These coexist with itinerant s and d bands that account for its metallic character. Here we explore whether and how the local moments influence electronic transport properties at the atomic scale. Using both scanning tunneling microscope and lithographic mechanically controllable break junction techniques under cryogenic conditions, we study the conductance of Gd when only few atoms form the junction between bulk electrodes made of the very same material. Thousands of measurements show that Gd has an average lowest conductance, attributed to single-atom contact, below 2e2h. Our DFT calculations for monostrand chains anticipate that the f bands are fully spin polarized and insulating and that the conduction may be dominated by s, p, and d bands. We also analyze the electronic transport for model nanocontacts using the nonequilibrium Green's function formalism in combination with DFT. We obtain an overall good agreement with the experimental results for zero bias and show that the contribution to the electronic transport from the f channels is negligible and that from the d channels is marginal. B.O., C.S., J.F.R., J.J.P., and C.U. acknowledge financial support by MEC-Spain (Grant No. FIS2013-47328-C2 and MAT2016-78625-C2) and the Generalitat Valenciana under Grant No. PROMETEO/2012/011. C.S. and J.J.P. acknowledge the EU structural funds and the Comunidad de Madrid under NANOFRONTMAG-CM program Grant No. S2013/MIT-2850. J.L.L. and J.F.R. acknowledge Marie Curie ITN SPINOGRAPH FP7 under REA Grant Agreement No. 607904-13. B.O. acknowledges financial support by MEC Spain (Grant No. FIS2010-21883-C02-01) under brief stays abroad scholarship.

The effect of porosity on the thermal conductivity and the coefficient of thermal expansion of composites obtained by infiltration of Al-12 wt % Si alloy into graphite particulate preforms has been determined. Highly irregular graphite particles were used to fabricate the preforms. The thermal conductivity of these composites gradually increases with the applied infiltration pressure given the inherent reduction in porosity. A simple application of the Hasselman-Johnson model in a two-step procedure (that accounts for the presence of both graphite particles and voids randomly dispersed in a metallic matrix) offers a good estimation of the experimental results. As concerns the coefficient of thermal expansion, the results show a slight increase with saturation being approximately in the range 14.6–15.2 × 10−6 K−1 for a saturation varying from 86% up to 100%. Results lie within the standard Hashin-Strikman bounds. The authors acknowledge partial financial support from “Ministerio de Ciencia e Innovación” (grant MAT2016-77742-C2-2-P) and the “Generalitat Valenciana” (PROMETEO II/2014/004-FEDER).

Thin film organic lasers represent attractive light sources for numerous applications. Currently, efforts are devoted to the development of low-cost high-performance and color-tunable devices, whereby both the resonator and the active layer should consist of solution-processable organic materials. Herein, solution-processed distributed-feedback lasers are reported with polymeric resonators on top of active films of perylene orange or carbon-bridged oligo(p-phenylenevinylene) dispersed in polystyrene, which combine these properties. These lasers emit in the 520–595 nm range and show low thresholds (≈1 kW cm−2) and long operational lifetimes (7 × 105 pump pulses), which are comparable to other state-of-the-art lasers that contain the same active materials but resonators made on inorganic substrates. Due to this top-layer resonator configuration, the laser slope efficiencies of the present devices are remarkably superior. A centimeter-size device emitting at different wavelengths within a broad spectral range, based on a perylene-based film of uniform thickness that contributes to preserve a low threshold, is demonstrate, MINECO. Grant Numbers: MAT2011-28167-C02-01, MAT2015-66586-R, BES-2009-020747 Junta de Castilla y León. Grant Number: SA046U16 MEXT. Grant Numbers: 16H04106, 15H05754

Perylene bisimide (PBI) derivatives are n-type semiconductor materials widely used in a variety of optoelectronic devices. Great efforts have been devoted to the synthesis of soluble PBIs to allow processing by inexpensive solution-state methods. Recently, water-soluble compounds are receiving special attention for their potential in the fields of biology and “green” organic electronics. There is also a growing interest in the development of liquid crystalline PBIs, in order to improve the supramolecular organization and hence the transport performance. This work reports the first investigation of the mobility measured by the time-of-flight technique and the photoconductive response of the perylene derivative N,N′-bis[1-(2,5,8,11-tetraoxadodec-1-yl)-3,6,9,12-tetraoxatridec-1-yl]-perylene-3,4:9,10-bis(dicarboximide) (PBI-W), which is simultaneously water-soluble and liquid-crystalline. For comparison purposes, a parallel investigation with the commercial derivative N,N′-bis(1-hexylheptyl)-perylene-3,4:9,10-bis(dicarboximide) (PBI-C6), which is neither liquid-crystal nor water-soluble, has also been carried out. The conductive spectral response and the mobility dependence on the strength of the applied electric field were studied in order to optimize mobility measurements conditions. The mobility was determined as a function of temperature from room temperature (22 °C) up to 100 and 120 °C, for PBI-W and PBI-C6, respectively. Results are discussed in correlation with the crystalline or liquid-crystalline character phase of the material. We thank support from the Spanish Government (MINECO) and the European Community (FEDER) through grant MAT-2011-28167-C02-01, as well as to the University of Alicante. Financial support from MINECO (CTQ2010-14982) and Comunidad Autónoma de Madrid (S2009/MAT-1467) is gratefully acknowledged. A. de la Peña thanks Universidad Complutense for a predoctoral fellowship.

Using molecular dynamics simulations with recent interatomic potentials developed for Fe, we have studied the defects in thin films of pure bcc Fe induced by the displacement cascade produced by Fe atoms of 50, 100, and 150 keV impinging under a channeling incident angle of 6° to a [001] direction. The thin films have a thickness between 40 and 100 nm, to reproduce the thickness of the samples used in transmission electron microscope in-situ measurements during irradiation. In the simulations we focus mostly on the effect of channeling and free surfaces on damage production. The results are compared to bulk cascades. The comparison shows that the primary damage in thin films of pure Fe is quite different from that originated in the volume of the material. The presence of near surfaces can lead to a variety of events that do not occur in bulk collisional cascades, such as the production of craters and the glide of self-interstitial defects to the surface. Additionally, in the range of energies and the incident angle used, channeling is a predominant effect that significantly reduces damage compared to bulk cascades. This work was supported by the FPVII projects FEMaS, GETMAT and PERFECT and by the MAT-IREMEV program of EFDA. We acknowledge the support of the European Commission, the European Atomic Energy Community (Euratom), the European Fusion Development Agreement (EFDA) and the Forschungszentrum Jülich GmbH, jointly funding the Project HPC for Fusion (HPC-FF), Contract number FU07-CT-2007-00055.

We simulate the irradiation of carbon nanotubes (CNT) with carbon ions using a molecular dynamics code. In order to describe the interaction between carbon ions we use the Tersoff or Brenner potential, both joined smoothly to the Universal ZBL potential at short distances. We have analyzed the defects produced after irradiation, the subsequent modification of the CNT structure, and their dependence on the used interatomic potential, the projectile energy (from 10 eV to 5 keV) and the dose. For single projectile irradiation, we have obtained that the coordination defect number increases with the projectile energy, although a saturation value is achieved at high projectile energies (∼3 keV). For continuous projectile irradiation, we have observed that for low energies (∼10 eV) the accumulation of adatoms produces a bump in the irradiated region. However, at intermediate energies (∼100 eV) the irradiation produces vacancies which are healed through non-hexagonal rings. This gives rise to a shrinking of the CNT diameter in the irradiated region. Finally, if the projectile energy is high enough (∼1 keV) the continuous irradiation produces the breaking of the CNT. This work has been financially supported by the Spanish Ministerio de Economía y Competitividad and the European Regional Development Fund (Project FIS2010-17225).