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In this work, we have investigated the structural and electronic properties of Mg-doped GaAs(111) nanowires synthesized through a vapor–liquid–solid growth mechanism. The crystalline structure of t...

Craters have been observed upon irradiation by single ion impacts of Ar monomer and Ar dimer ions with 35 keV/atom in monolayer graphene on copper at a fluence of 1 × 1012 atoms/cm2. The observed craters at the ion impacts are in the underlying copper substrate, which pull down the graphene layer conformally towards them, introducing disorder into graphene. The number density of craters per atom produced by Ar-monomers is higher than that of Ar-dimer ions. In the ion impact region, disorder is high, and graphene is metallic in both Ar-monomer and dimer irradiation. In the ion impact region of dimer irradiated graphene, local density of states is higher and there is a shift in Dirac point position by +0.07 eV and a bandgap opening of 0.25 eV in the ordered region ∼15 nm away from the ion impact. Microscopic ripples in graphene are not observed in the case of monomer irradiation while they are present in the case of dimer irradiation with a reduced wavelength. Isotropic compressive strain is introduced by the ion impacts and it is larger for Ar-dimer irradiation. The combined effects of compressive strain along with breaking the equivalence between A and B sublattice of graphene is attributed to the opening of the band gap in graphene.

The structure and edge states of two-dimensional few-layer Bi(110) films grown on a graphene/SiC substrate were studied by low-temperature scanning tunneling microscopy and spectroscopy. We found that the local density of states of few-layer Bi(110) films are layer-dependent and that the films transition from exhibiting semiconducting characteristics to metallic ones as the number of layers increases. The in-plane lattice structure has numerous displacements and inversions, which implies that the atomic arrangement and atomic buckling in ultrathin Bi(110) films are flexible. The edges formed between 4-monolayer Bi(110) and graphene are reconstructed and distorted, and the corresponding edge states are topographically dependent. Steps from the substrate and domain boundaries also modify the electronic structures and induce additional defect-dependent states, We also found that the zigzag-shaped step edges in few-layer Bi(110) films are nonreconstructed and possess layer-dependent homogeneous edge states, providing a very likely platform for further research on quantum interference of the edge mode in order to confirm the topology in Bi(110).

Usually, the cavity is considered an intrinsic part of laser design to enable coherent emission. For different types of cavities, it is assumed that the light coherence is achieved by different ways. We show that regardless of the type of cavity, the lasing condition is universal and is determined by the ratio of the width of the atomic spectrum to the product of the number of atoms and the spontaneous radiation rate in the laser structure. We demonstrate that cavity does not play a crucial role in lasing since it merely decreases the threshold by increasing the photon emission rate thanks to the Purcell effect. A threshold reduction can be achieved in a cavity-free structure by tuning the local density of states of the electromagnetic field. This paves the way for the design of laser devices based on cavity-free systems.

Density functional theory method was used to study the interaction of 3d-transition metal ions with divacancy in graphene. Calculations demonstrate that in all cases, except for that of the structure with the Sc ion, the metal is located in the divacancy center, compensating for the four dangling chemical bonds of carbon atoms. Interaction energies are close to 1000 kJ/mol. The strongest interaction was found for the Ni ion. Analysis of the local density of states of nanoparticles shows that additional energy levels appear in the energy gap between the highest occupied and lowest unoccupied levels of the graphene cluster due to the presence of a transition metal ion. In the case of clusters with Co, Ti, and V ions, the highest occupied level of the cluster lies in the region of electronic states with non-zero local density on the ion.

Using scanning tunneling microscopy/spectroscopy (STM/STS), we examine quasiparticle scattering and interference properties at the surface of WTe2. WTe2, layered transition metal dichalcogenide, is predicted to be a type-II Weyl semimetal. The Weyl fermion states in WTe2 emerge as topologically protected touching points of electron and hole pockets, and Fermi arcs connecting them can be visible in the spectral function on the surface. To probe the properties of surface states, we have conducted low-temperature STM/STS (at 2.7 K) on the surfaces of WTe2 single crystals. We visualize the surface states of WTe2 with atomic scale resolution. Clear surface states emerging from the bulk electron pocket have been identified and their connection with the bulk electronic states shows good agreement with calculations. We show the interesting double resonance peaks in the local density of states appearing at localized impurities. The low-energy resonant peak occurs near the Weyl point above the Fermi energy and it may be mixed with the surface state of Weyl points, which makes it difficult to observe the topological nature of the Weyl semimetal WTe2.

Graphene nanoribbons (GNRs) attract a growing interest due to their tunable physical properties and promise for device applications. A variety of atomically precise GNRs have recently been synthesized by on-surface and solution approaches. While on-surface GNRs can be conveniently visualized by scanning tunneling microscopy (STM), and their electronic structure can be probed by scanning tunneling spectroscopy (STS), such characterization remains a great challenge for the solution-synthesized GNRs. Here, we report solution synthesis and detailed STM/STS characterization of atomically precise GNRs with a meandering shape that are structurally related to chevron GNRs but have a reduced energy band gap. The ribbons were synthesized by Ni0-mediated Yamamoto polymerization of specially designed molecular precursors using triflates as the leaving groups and oxidative cyclodehydrogenation of the resulting polymers using Scholl reaction. The ribbons were deposited onto III-V semiconducting InAs(110) substrates by a dry contact transfer technique. High-resolution STM/STS characterization not only confirmed the GNR geometry, but also revealed details of electronic structure including energy states, electronic band gap, as well as the spatial distribution of the local density of states. The experimental STS band gap of GNRs is about 2 eV, which is very close to 2.35 eV predicted by the density functional theory simulations with GW correction, indicating a weak screening effect of InAs(110) substrate. Furthermore, several aspects of GNR-InAs(110) substrate interactions were also probed and analyzed, including GNR tunable transparency, alignment to the substrate, and manipulations of GNR position by the STM tip. The weak interaction between the GNRs and the InAs(110) surface makes InAs(110) an ideal substrate for investigating the intrinsic properties of GNRs. Because of the reduced energy band gap of these ribbons, the GNR thin films exhibit appreciably high electrical conductivity and on/off ratios of about 10 in field-effect transistor measurements, suggesting their promise for device applications.

Electronic interface properties and the initial growth of hexa-peri-hexabenzocoronene with a borazine core (BN-HBC) on Au(111) have been studied by using X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED), and scanning tunneling microscopy (STM). A weak, but non-negligible, interaction between BN-HBC and Au(111) was found at the interface. Both hexa-peri-hexabenzocoronene (HBC) and BN-HBC molecules form well-defined monolayers. The different contrast in STM images of HBC and BN-HBC at different tunneling voltages with submolecular resolution can be ascribed to differences in the local density of states (LDOS). At positive and negative tunneling voltages, STM images reproduce the distribution of the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) as determined by density functional theory (DFT) calculations very well.

The electronic spectrum of graphene with a single point impurity is considered. Local densities of states at the impurity site and its nearest neighbors are calculated analytically. Their evolution...

The total electron densities of states for graphene nanoribbons with edges of different chirality, as well as the electron local densities of states for individual atoms in these nanoribbons, are calculated and analyzed. There are sharp resonance peaks near the Fermi level in the total electron densities of states of graphene nanoribbons with zigzag edges, which emerge only in the local densities of atoms from the sublattice that goes directly to the nearest edge (i.e., whose atoms have dangling bonds). Semiconducting gaps appear in the spectra of graphene nanobands with armchair chirality edges having a number of constituent atomic lines that is either a multiple of three, or gives a remainder of one when divided by three. The width of this gap only depends on the width of the nanoribbon, and is the same for all its atoms. The electron spectra of graphene nanoribbons with armchair-chirality edges have a metallic behavior if the number of atomic lines gives a remainder of two when divided by three. However, semiconducting gaps still manifest on the local densities of the atoms belonging to some lines of such nanoribbons.The total electron densities of states for graphene nanoribbons with edges of different chirality, as well as the electron local densities of states for individual atoms in these nanoribbons, are calculated and analyzed. There are sharp resonance peaks near the Fermi level in the total electron densities of states of graphene nanoribbons with zigzag edges, which emerge only in the local densities of atoms from the sublattice that goes directly to the nearest edge (i.e., whose atoms have dangling bonds). Semiconducting gaps appear in the spectra of graphene nanobands with armchair chirality edges having a number of constituent atomic lines that is either a multiple of three, or gives a remainder of one when divided by three. The width of this gap only depends on the width of the nanoribbon, and is the same for all its atoms. The electron spectra of graphene nanoribbons with armchair-chirality edges have a metallic behavior if the number of atomic lines gives a remainder of two when divided by three. Howeve...

Spontaneous light emission is known to be affected by the local density of states and enhanced when coupled to a resonant cavity. Here, we report on an experimental study of silicon-vacancy (SiV) color center fluorescence and spontaneous Raman scattering from subwavelength diamond particles supporting low-order Mie resonances in the visible range. For the first time to our knowledge, we have measured the size dependences of the SiV fluorescence emission rate and the Raman scattering intensity from individual diamond particles in the range from 200 to 450 nm. The obtained dependences reveal a sequence of peaks, which we explicitly associate with specific multipole resonances. The results are in agreement with our theoretical analysis and highlight the potential of intrinsic optical resonances for developing nanodiamond-based lasers and single-photon sources.

The properties of semiconductors can be crucially impacted by midgap states induced by dopants, which can be native or intentionally incorporated in the crystal lattice. For Bernal-stacked bilayer graphene (BLG), which has a tunable bandgap, the existence of midgap states induced by dopants has been conjectured, but never confirmed experimentally. Here, we report scanning tunneling microscopy and spectroscopy results, supported by tight-binding calculations, that demonstrate the existence of midgap states in BLG. We show that the midgap state in BLG -- for which we demonstrate gate-tunability -- appears when the dopant is hosted on the non-dimer sublattice sites. We further evidence the presence of narrow resonances at the onset of the high energy bands (valence or conduction, depending on the dopant type) when the dopants lie on the dimer sublattice sites. These results suggest that dopants/defects can play an important role in the transport and optical properties of multilayer graphene samples, especially at energies close to the band extrema., Includes supplementary material

International audience; Rock-salt lead selenide nanocrystals can be used as building blocks for large scale square superlattices via two-dimensional assembly of nanocrystals at a liquid-air interface followed by oriented attachment. Here we report Scanning Tunneling Spectroscopy (STS) measurements of the local density of states of an atomically coherent superlattice with square geometry made from PbSe nanocrystals. Controlled annealing of the sample permits the imaging of a clean structure and to reproducibly probe the band gap and the valence hole and conduction electron states. The measured band gap and peak positions are compared to the results of optical spectroscopy and atomistic tight-binding calculations of the square superlattice band Electronic properties of atomically coherent square PbSe nanocrystal superlattice resolved by Scanning Tunne structure. In spite of the crystalline connections between nanocrystals that induce significant electronic couplings, the electronic structure of the superlattices remains very strongly influenced by the effects of disorder and variability.

Doped diamond electrodes have attracted significant attention for decades owing to their excellent physical and electrochemical properties. However, direct experimental observation of dopant effects on the diamond surface has not been available until now. Here, low-temperature scanning tunneling microscopy is utilized to investigate the atomic-scale morphology and electronic structures of (100)- and (111)-oriented boron-doped diamond (BDD) electrodes. Graphitized domains of a few nanometers are shown to manifest the effects of boron dopants on the BDD surface. Confirmed by first-principles calculations, local density of states measurements reveal that the electronic structure of these features is characterized by in-gap states induced by boron-related lattice deformation. The dopant-related graphitization is uniquely observed in BDD (111), which explains its electrochemical superiority over the (100) facet. These experimental observations provide atomic-scale information about the role of dopants in modulating the conductivity of diamond, as well as, possibly, other functional doped materials.

Shubnikov-de Haas oscillations are the most well-known magneto-oscillations in transport measurements. They are caused by Landau quantization of two-dimensional (2D) electron systems in the presence of a magnetic field. Here we demonstrate that a scanning tunneling microscope (STM) can locally measure similar magneto-oscillations in 2D systems. In Landau level spectroscopy measurements with fine magnetic-field increments, we observed fixed-energy magnetic-field-dependent oscillations of the local density of states. From the measured tunneling magneto-conductance oscillations acquired by STM, energy-momentum dispersions and Berry phases of a monolayer, Bernal-stacked bilayer, and ABC-stacked trilayer graphene were obtained. The reported method is applicable to a wide range of materials because it can obtain the magneto-oscillations of 2D systems larger than the magnetic length; importantly, it also requires no gate electrode.

The isostructural and isoelectronic transition-metal-dichalcogenides 1T-TaS2 and 1T-TaSe2 are layered materials with intricate electronic structures. Combining the molecular beam epitaxy growth, scanning tunneling microscopy measurements and first-principles calculations, we prepare monolayer 1T-TaS2 and TaSe2 and explore their electronic structures at the atomic scale. Both two-dimensional (2D) compounds exhibit commensurate charge density wave phase at low temperature. The conductance mapping identifies the contributions from different Ta atoms to the local density of states with spatial and energy resolution. Both 1T-TaS2 and 1T-TaSe2 monolayer are shown to be insulators, while the former has a Mott gap and the latter is a regular band insulator.

Interface engineering of CdS/CZTS(Se) is an important aspect of improving the performance of buffer/absorber heterojunction combination. It has been demonstrated that the crossover phenomenon due to the interface recombination can be drastically eliminated by interface modification. Therefore, in-depth studies across the CdS/CZTS(Se) junction properties, as well as effective optimization processes, are very crucial for achieving high-efficiency CZTSSe solar cells. Here, we present a comprehensive study on the effects of soft-baking (SB) temperature on the junction properties and the corresponding optoelectronic and interface-structural properties. Based on in-depth photoemission studies corroborated with structural and composition analysis, we concluded that interdiffusion and intermixing of CZTSSe and CdS phases occurred on the Cu-poor surface of CZTSSe at elevated SB temperatures, and the interface dipole moments induced by electrostatic potential fluctuation were thus significantly eliminated. In contrast, with low SB temperature, the CdS/CZTSSe heterojunction revealed very sharp interface with very short interdiffusion, forming interface dipole moments and drastically deteriorating device performance. These post thermal treatments also significantly suppress defect energy level of interface measured by admittance spectroscopy from 294 to 109 meV due to CdS/CZTSSe interdiffusion. Meanwhile, the interdiffusion effects on the shift of valence band maximum, conduction band minimum and band offset across the heterojunction of thermally treated CdS/CZTSSe interface are spatially resolved at the atomic scale by measuring the local density of states with cross-sectional scanning tunneling microscopy and spectroscopy. A significant enhancement in the power conversion efficiency from 4.88% to 8.48% is achieved by a facile interface engineering process allowing a sufficient intermixing of CdS/Cd and CZTSSe/Se phases without detrimental recombination centers.

Nanoscale heterostructure engineering is the main target for the development of optoelectronic devices. In this sense, a precise knowledge of local electronic response after materials processing is...

Flower defect in graphene is observed in the experiment and can be generated by electron beam exposure. In this work, we investigate the spin-polarized transport through zigzag graphene nanoribbons containing a flower defect by using nonequilibrium Green’s functions in combination with the density functional theory. We found high spin polarization in Zigzag Graphene Nanoribbon (ZGNR) with a flower defect. The dependence of spin polarization on the width of ZGNR is also studied. The underlying mechanism is analyzed through the flower defect–induced different distributions of spin up and spin down local density of states.

We studied the valley dependent transport in a T junction consisting of an armchair lead and two zigzag leads. Electrons transmitted from the armchair lead to the two outgoing zigzag leads can be valley polarized. When the two outgoing leads have different widths, electrons are pushed into the wider lead and as a result, the valley polarization of the current in the narrow lead is enhanced with an oscillatory dependence on energy. The oscillation pattern is determined by the widths of the two zigzag leads. We analyzed the total local density of states of the device region of the junction and cannot find features that attribute this enhancement to quasi-bound state formation.

By applying scanning tunneling microscope (STM), we directly observed the coexistence of superconductivity and Moire pattern on Se terminated surface of PbTaSe2. Two different Moire periodicities with 9.7 and 24 times of the crystal lattice were observed and the Moire patterns showed distinct characters at different sample biases. Scanning tunneling spectroscopy (STS) studies revealed that the electronic structures were greatly modified by the Moire patterns, and Moire patterns with different manifestations had distinct electronic structures outside the superconducting (SC) gap. The main difference of the electronic structures of the bright and dark area of the Moire pattern is a 1 meV energy shift of the peak positions on the local density of states (LDOS). We argued that the interlayer chemical bond and the multiple rotation conditions at the surface were responsible for the various manifestations of Moire patterns and the great modifications of electronic structures. On surfaces with different Moire patterns, the SC gaps are only slightly changed and remains homogeneous across the surfaces, which indicates that the proximity effect is the origin of superconductivity on Se surfaces.

Structural and electronic properties of bilayer graphene films and nanostructures obtained through the graphitization of SiC(0001) were investigated in this work using scanning tunneling microscopy and spectroscopy. We report on the observation of triangular nanostructures which result from extended stacking faults in the SiC substrate and their effects on graphene layers that are formed on top of them. Spectroscopic measurements revealed distinct electronic responses as a function of the local hydrogen intercalation. Spectroscopic signatures ranging from single- to double-layer graphene, as well as intermediate states were observed as a consequence of the (in)complete hydrogen intercalation process. High resolution topographic scanning tunneling microscopy images at resonant bias voltages inside triangular nanostructures reveal that the bottom layer of the bilayer graphene film is still bonded to the substrate. Therefore, the triangular nanostructures present edges and facets with the coexistence of carbon atoms in sp3 and sp2 hybridizations. Using atomistic calculations we have modeled the local density of states of these objects reproducing their electronic response. The generation of regions with distinct electronic responses is potentially interesting for high-density data storage with hidden bit capabilities., The authors acknowledge experimental support by the Brazilian Synchrotron Light Laboratory (LNLS). Financial support was provided by CNPq, CAPES, FAPEMIG and INCT-Nano-Carbono. This work was partially financed by the Project FIS2016-76617-P of the Spanish Ministry of Economy and Competitiveness MINECO, the Basque Government under the ELKARTEK project (SUPER), and the University of the Basque Country (Grant No. IT-756-13).

Synthesis of atomically pure carbon nanotubes (CNT) is difficult. Often, defects form in the structures consisting of carbon rings of non-uniform size and shape. Employing density functional theory combined with a Greens function scattering approach; we investigate the electronic properties of defective CNTs. We use the sculpturene method to form CNTs with a range of defect types, consisting of four-, five-, seven-, eight-, and ten-atom rings. We find that these defects have a non-trivial effect on the transport, often leading to decreased conductance, but also effecting the band-gap (Eg). We also plot the local density of states around the Fermi energy for a range of systems and generally find that higher levels of disorder cause a greater degree of localisation, which helps to explain the electronic properties.

Among the recent achievements of sodium-ion battery (SIB) electrode materials, hybridization of two-dimensional (2D) materials is one of the most interesting appointments. In this work, we propose to use the 2D hybrid composites of SnS2 with graphene or graphene oxide (GO) layers as the SIB anode, based on the first-principles calculations of their atomic structures, sodium intercalation energetics, and electronic properties. The calculations reveal that a graphene or GO film can effectively support not only the stable formation of a heterointerface with the SnS2 layer but also the easy intercalation of a sodium atom with low migration energy and acceptable low volume change. The electronic charge-density differences and the local density of states indicate that the electrons are transferred from the graphene or GO layer to the SnS2 layer, facilitating the formation of a heterointerface and improving the electronic conductance of the semiconducting SnS2 layer. These 2D hybrid composites of SnS2/G or GO ar...

The spatial dependence of the local density of states at the Fermi level of a stepped Au(111) surface is studied by thermovoltage scanning tunneling microscopy. The periodicity of the standing waves is not given by ${\ensuremath{\lambda}}_{\text{F}}/2=1.8$ nm, as expected based on the band diagram of Au(111), but rather varies between 1.5 and 2.1 nm depending on the exact width of the terraces. This counterintuitive result can be understood by considering the superposition of incident and reflected electron waves, which have a periodicity of ${\ensuremath{\lambda}}_{\text{F}}/2$. The change in periodicity is a direct consequence of the decaying nature of the Friedel oscillations.

Silicon (Si) donors in GaAs have been the topic of extensive studies since Si is the most common and well understood n-type dopant in III-V semiconductor devices and substrates. The indirect bandgap of AlAs compared to the direct one of GaAs leads to interesting effects when introducing Si dopants. Here we present a study of cross-sectional scanning tunneling microscopy (X-STM) and density functional theory (DFT) calculations to study Si donors in AlAs at the atomic scale. Based on their crystal symmetry and contrast strengths, we identify Si donors up to four layers below the (110) surface of AlAs. Interestingly, their short-range local density of states (LDOS) is very similar to Si atoms in the (110) surface of GaAs. Additionally we show high-resolution images of Si donors in all these layers. For empty state imaging, the experimental and simulated STM images based on DFT show excellent agreement for Si donor up to two layers below the surface.

We theoretically express quantum transport at Dirac points via graphene quantum billiard as a non-magnetic material to connect metallic leads. Our results indicate that the quantum billiard of graphene is similar to a resonant tunnelling device. The centerpiece size and the Fermi energy of the graphene quantum billiard play an important role in the resonant tunnelling. In graphene, change of carrier density can affect plasmon polaritons. At the Dirac point, the conductivity of graphene depends on the geometry, so that the conduction of the evanescent modes is close to the theoretical value of 4e2/πh (where Planck's constant and the electron charge are denoted by h and e, respectively.). This transport property can be used to justify chaotic quantum systems and ballistic transistors. Our theoretical results demonstrate that the local density of state of the graphene sheet for EL = ER = 0 is larger than EL = ER = t (where EL (ER) is onsite energy of the left (right) metallic lead) unlike the current obtained from the calculations.

The discovery of interaction-driven insulating and superconducting phases in moir\'e van der Waals heterostructures has sparked considerable interest in understanding the novel correlated physics of these systems. While a significant number of studies have focused on twisted bilayer graphene, correlated insulating states and a superconductivity-like transition up to 12 K have been reported in recent transport measurements of twisted double bilayer graphene. Here we present a scanning tunneling microscopy and spectroscopy study of gate-tunable twisted double bilayer graphene devices. We observe splitting of the van Hove singularity peak by ~20 meV at half-filling of the conduction flat band, with a corresponding reduction of the local density of states at the Fermi level. By mapping the tunneling differential conductance we show that this correlated system exhibits energetically split states that are spatially delocalized throughout the different regions in the moir\'e unit cell, inconsistent with order originating solely from onsite Coulomb repulsion within strongly-localized orbitals. We have performed self-consistent Hartree-Fock calculations that suggest exchange-driven spontaneous symmetry breaking in the degenerate conduction flat band is the origin of the observed correlated state. Our results provide new insight into the nature of electron-electron interactions in twisted double bilayer graphene and related moir\'e systems., Comment: 24 pages, 5 figures

In this work we investigate the electromagnetic local density of states (LDOS) near a twisted bilayer graphene (TBG) deposited over a general isotropic substrate. The band structure of the TBG is calculated within a tight-binding framework, and then used to determine the TBG's conductivity. The latter presents a nontrivial dependence upon the angle of twist, which shows up in the LDOS, allowing for a moir\'e pattern-dependent quantum emission. For some specific twist angles we show that it is possible to either enhance or decrease the LDOS by an order of magnitude at selected frequencies when compared to the monolayer. This impressive variation is explained in terms of the presence/absence of well defined surface plasmon polaritons (SPPs). Altogether our findings demonstrate that TBG is an alternative, versatile material platform for controlling spontaneous emission and enhancing light-matter interactions, and pave the way for further studies and applications of quantum emission in the emerging class of two-dimensional moir\'e materials.

There is immense interest in how the local environment influences the electronic structure of materials at the single-layer limit. We characterize moir\'e induced spatial variations in the electronic structure of in situ grown monolayer ${\mathrm{V}}_{2}{\mathrm{S}}_{3}$ on Au(111) by means of low-temperature scanning tunneling microscopy and spectroscopy. We observe a long-range modulation of the integrated local density of states (LDOS), and quantify this modulation with respect to the moir\'e superstructure for multiple orientations of the monolayer with respect to the substrate. Scanning tunneling spectroscopy reveals a prominent peak in the LDOS, which is shifted in energy at different points of the moir\'e superstructure. Comparing ab initio calculations with angle-resolved photoemission, we are able to attribute this peak to bands that exhibit a large out of plane $d$-orbital character. This suggests that the moir\'e driven variations in the measured density of states are driven by a periodic modulation of the monolayer-substrate hybridization.

Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator—Change in chemical potential can induce a transition from a metal to a band insulator; strong correlations can drive a metal into a Mott insulator with an energy gap; an Anderson transition, on the other hand, due to disorder leads to a localized insulator without a gap in the spectrum. Here, we report the discovery of an alternative route for MIT driven by the creation of a network of narrow channels. Transport data on Pt substituted for Ti in 1T-TiSe2 shows a dramatic increase of resistivity by five orders of magnitude for few % of Pt substitution, with a power-law dependence of the temperature-dependent resistivity ρ(T). Our scanning tunneling microscopy data show that Pt induces an irregular network of nanometer-thick domain walls (DWs) of charge density wave (CDW) order, which pull charge carriers out of the bulk and into the DWs. While the CDW domains are gapped, the charges confined to the narrow DWs interact strongly, with pseudogap-like suppression in the local density of states, even when they were weakly interacting in the bulk, and scatter at the DW network interconnects thereby generating the highly resistive state. Angle-resolved photoemission spectroscopy spectra exhibit pseudogap behavior corroborating the spatial coexistence of gapped domains and narrow domain walls with excess charge carriers.

The photonic local density of states (PLDOS) determines the light matter interaction strength in nanophotonic devices. For standard dielectric devices, the PLDOS is fundamentally limited by diffraction, but its precise dependence on the size parameter $s$ of a device can be non-trivial. Here, we measure the PLDOS dependence on the size parameter in a waveguide using a new technique - nanowaveguide coupled cathode luminescence (CL). We observe that depending on the position within the waveguide cross-section, the effective diffraction limit of the PLDOS varies, and the PLDOS peak shape changes. Our results are of fundamental importance for optimizing coupling to nanophotonic devices, and also open new avenues for spectroscopy based on evanescently coupled CL., Comment: Comments welcome

Author(s): Kameni Boumenou, C; Elizabeth, A; Babbe, F; Debot, A; Monig, H; Redinger, A | Abstract: In-depth understanding and subsequent optimization of the contact layers in thin film solar cells are of high importance in order to reduce the amount of nonradiative recombination and thereby improve device performance. In this work, the buried MoSe2/CuInSe2 interface of stoichiometric absorbers is investigated with scanning tunneling spectroscopy and Kelvin probe force microscopy combined with compositional measurements acquired via photo-electron spectroscopy after a mechanical lift-offnprocess. We find that the local density of states, as measured with scanning tunneling spectroscopy, is similar to the front-side of ultra-high vacuum annealed CISe absorbers. The grain boundaries exhibit a weak upward band bending, opposite to Cu-poor CuGaSe2, and we measure an increased Cu accumulation at the rear CISe surface compared to the bulk composition and a non-zero concentration of Cu on the Mo-side. Grazing incidence X-ray diffraction measurements corroborate that a small amount of a CuxSe secondary phase is present at the MoSe2/CuInSe2 interface in contrast to reports on Cu-poor material. Our findings shed new light into the complex interface formation of CuInSe2-based thin film solar cells grown under Cu-rich conditions.

Much of what is known about high-temperature cuprate superconductors stems from studies based on two surface analytical tools, angle-resolved photoemission spectroscopy (ARPES) and spectroscopic imaging scanning tunneling microscopy (SI-STM). A question of general interest is whether and when the surface properties probed by ARPES and SI-STM are representative of the intrinsic properties of bulk materials. We find this question is prominent in thin films of a rarely studied cuprate DBCO. We synthesize DBCO films by oxide molecular beam epitaxy and study them by in situ ARPES and SI-STM. Both ARPES and SI-STM show that the surface DBCO layer is different from the bulk of the film. It is heavily underdoped, while the doping level in the bulk is close to optimal doping evidenced by bulk-sensitive mutual inductance measurements. ARPES shows the typical electronic structure of a heavily underdoped CuO2 plane and two sets of one-dimensional bands originating from the CuO chains with one of them gapped. SI-STM reveals two different energy scales in the local density of states, with one corresponding to the superconductivity and the other one to the pseudogap. While the pseudogap shows large variations over the length scale of a few nanometers, the superconducting gap is very homogeneous. This indicates that the pseudogap and superconductivity are of different origins.

We provide a detailed analysis of the electronic properties of graphene-like materials with charge carriers living on a curved substrate, focusing in particular on constant negative-curvature spacetime. An explicit parametrization is also worked out in the remarkable case of Beltrami geometry, with an analytic solution for the pseudoparticles modes living on the curved bidimensional surface. We will then exploit the correspondent massless Dirac description, to determine how it affects the sample local density of states., 20 pages, 4 figures

Wafer-scale growth of the unidirectional graphene monolayer on Ge surfaces has rejuvenated the intense study of the surfaces and interfaces of semiconductors underneath graphene. Recently, it was reported that the Ge atoms in the Ge(110) surface beneath a graphene monolayer underwent a rearrangement and formed an ordered (6 × 2) reconstruction. However, a plausible atomic model related to this (6 × 2) reconstruction is still lacking. Here, by using scanning tunnelling microscopy/spectroscopy (STM/S) and density functional theory (DFT) calculations, we deeply investigated the structural and electronic properties of the Ge(110) (6 × 2) surface encapsulated by a graphene monolayer. The (6 × 2) surface reconstruction was confirmed for the post-annealing-graphene-covered Ge(110) surface via STM, and was found to be quite air-stable, owing to the protection of the graphene monolayer against surface oxidation. Our study disclosed that the topographic features of the topmost graphene monolayer and the Ge(110) surface could be selectively imaged by utilizing suitable scanning biases. According to the STM results and DFT calculations, a rational ball-and-stick model of the (6 × 2) reconstruction was successfully provided, in which an elemental building block comprising two Ge triangles and two isolated Ge atoms adsorbed on the unreconstructed ideal Ge(110) surface. Local density of states of the graphene/Ge surface was explored via scanning tunneling spectroscopy (STS), presenting four well-defined differential conductance (dI/dV) peaks, protruding at energies of 0.2, 0.4, 0.6 and 0.8 eV, respectively. The four peaks predominantly originated from the surface states of the reconstructing adatoms and were well reproduced by our theoretical simulation. This result means that the Ge surface is very robust after being encapsulated by the epitaxial graphene, which could be advantageous for directly fabricating graphene/Ge-hybrid high-speed electronics and optoelectronics based on conventional microelectronics technology.

Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and electronically similar to chlorophyll - adsorbed on the Ag(100) surface is investigated by low-temperature scanning tunneling microscopy (STM) and spectroscopy (STS), non-contact atomic force microscopy (ncAFM) and density functional theory (DFT). Single, isolated MgPc's exhibit a flat, four-fold rotationally symmetric morphology, with doubly degenerate, partially populated (due to surface-to-molecule electron transfer) lowest unoccupied molecular orbitals (LUMOs). In contrast, MgPc's with neighbouring molecules in proximity undergo a lift of LUMOs degeneracy, with a near-Fermi local density of states with reduced two-fold rotational symmetry, indicative of a long-range attractive intermolecular interaction. The latter is assigned to a surface-mediated two-step electronic hybridization process. First, LUMOs interact with Ag(100) conduction electrons, forming hybrid molecule-surface orbitals with enhanced spatial extension. Then, these delocalized molecule-surface states further hybridize with those of neighbouring molecules. This work highlights how the electronic structure of molecular adsorbates - including orbital degeneracies and symmetries - can be significantly altered via surface-mediated intermolecular hybridization, over extended distances (beyond 3 nm), having important implications for prospects of molecule-based solid-state technologies., Comment: 28 pages, 4 figures; supplementary 35 pages, 19 figures

Using scanning tunneling microscopy and spectroscopy, we visualized the native defects in antiferromagnetic topological insulator $\mathrm{MnBi_2Te_4}$. Two native defects $\mathrm{Mn_{Bi}}$ and $\mathrm{Bi_{Te}}$ antisites can be well resolved in the topographic images. $\mathrm{Mn_{Bi}}$ tend to suppress the density of states at conduction band edge. Spectroscopy imaging reveals a localized peak-like local density of state at $\sim80$~meV below the Fermi energy. A careful inspection of topographic and spectroscopic images, combined with density functional theory calculation, suggests this results from $\mathrm{Bi_{Mn}}$ antisites at Mn sites. The random distribution of $\mathrm{Mn_{Bi}}$ and $\mathrm{Bi_{Mn}}$ antisites results in spatial fluctuation of local density of states near the Fermi level in $\mathrm{MnBi_2Te_4}$., 6 pages, 4 figures

Hydrogenation of nitrogen (N) doped GaAs allows for reversible tuning of the band gap and the creation of site controlled quantum dots through the manipulation of N−nH complexes, N−nH complexes, wherein a nitrogen atom is surrounded by n hydrogen (H) atoms. Here we employ cross-sectional scanning tunneling microscopy (X-STM) to study these complexes in the GaAs (110) surface at the atomic scale. In addition to that we performed density functional theory (DFT) calculations to determine the atomic properties of the N−nH complexes. We argue that at or near the (110) GaAs surface two H atoms from N−nH complexes dissociate as an H2 molecule. We observe multiple features related to the hydrogenation process, of which a subset is classified as N-1H complexes. These N-1H related features show an apparent reduction of the local density of states (LDOS), characteristic to N atoms in the GaAs (110) surface with an additional apparent localized enhancement of the LDOS located in one of three crystal directions. N−nH features can be manipulated with the STM tip. Showing in one case a switching behavior between two mirror-symmetric states and in another case a removal of the localized enhancement of the LDOS. The disappearance of the bright contrast is most likely a signature of the removal of an H atom from the N−nH complex.

Abstract We address the electronic properties of quantum dots in the two-dimensional α − 𝒯3 lattice when subjected to a perpendicular magnetic field. Implementing an infinite mass boundary condition, we first solve the eigenvalue problem for an isolated quantum dot in the low-energy, long-wavelength approximation where the system is described by an effective Dirac-like Hamiltonian that interpolates between the graphene (pseudospin 1/2) and Dice (pseudospin 1) limits. Results are compared to a full numerical (finite-mass) tight-binding lattice calculation. In a second step we analyse charge transport through a contacted α − 𝒯3 quantum dot in a magnetic field by calculating the local density of states and the conductance within the kernel polynomial and Landauer-Büttiker approaches. Thereby the influence of a disordered environment is discussed as well. Graphical abstract

In this work we study the frontal collision of protons with the carbon atoms of a graphene surface with a low coverage of adsorbed potassium. It is aimed at the analysis of the effect of the adsorbates in both charge exchange and electron emission processes, when the binary collision occurs between the proton and a carbon atom of the surface. The frontal collision with the K adsorbate, already analyzed and discussed in a previous work, is compared with the frontal collision with different carbon neighbors. In the present work we studied the signals, due to the localized structures in the density matrix of the composed graphene plus potassium surface, that can be distinguished when the collision occurs either with the adsorbate, a nearby carbon atom, or a carbon atom that does not feel the presence of the adsorbate. The interacting system is described by the Anderson Hamiltonian which takes into account the electronic repulsion on the projectile site; the charge fractions, the energy distribution of electrons in the solid, and the electron emission after the collision are calculated by using the nonequilibrium Green-Keldysh functions formalism solved by the equation of motion method. In the binary collision with a carbon atom, the extended features of the band structure of graphene smooth the dependence of the projectile charge fractions on the incoming energy and notably decrease the negative ions formation. The localized structures of the density of matrix caused by the presence of the adsorbate are perceptible for scattered carbon atoms close to K. The intense emission of low energy electrons obtained in the case of the scattering by potassium is fundamentally associated with the very localized K-4s empty band. This characteristic, although less marked, remain in the scattering by nearby carbon atoms, due to both the interaction with K along the projectile trajectory and the perturbed local density of states on the carbon atoms due to the adsorbate presence. In addition, the extended nature of the electronic structure of graphene allows for the emission of more energetic electrons. Fil: Iglesias García, Adalberto de Jesús. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina Fil: Romero, M. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina Fil: García, Evelina Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina Fil: Goldberg, Edith Catalina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina

We investigate electronic states of Se-substituted 1T-TaS2 by scanning tunneling microscopy/spectroscopy (STM/STS), where superconductivity emerges from the unique Mott-charge-density-wave (Mott-CDW) state. Spatially resolved STS measurements reveal that a pseudogap replaces the Mott gap with the CDW gaps intact. The pseudogap has little correlation with the unit-cell-to-unit-cell variation in the local Se concentration but appears globally. The correlation length of the local density of states (LDOS) is substantially enhanced at the Fermi energy and decays rapidly at high energies. Furthermore, the statistical analysis of LDOS indicates the weak multifractal behavior of the wave functions. These findings suggest a correlated metallic state induced by disorder and provide a new insight into the emerging superconductivity in two-dimensional materials.

We propose a technique based on nonlocal resistance measurements for mapping transport in electron optics experiments. Utilizing tight-binding transport methods, we show how to use a four-terminal measurement to isolate the ballistic transport from a single lead of interest and reconstruct its contribution to the local density of states. This enables us to propose an experimentally tractable four-terminal device with via contacts for measuring Veselago lensing in a graphene p-n junction. Furthermore, we demonstrate how to extend this method as a scanning probe technique, implementing mapping of complex electron optics experiments including angled junctions, collimation optics, and beam steering. Our results highlight the fundamental importance of electron dephasing in ballistic transport and provide guidelines for isolating electron optics signals of interest. These findings unveil a fresh approach to performing electron optics experiments, with a plethora of two-dimensional material platforms to explore.

The effects of L-serine amino acid functionalization on a graphene plane were investigated through density functional theory calculations compared with those of oxygen functionalization. Three systems of 4 × 4 graphene supercells were created and functionalized by an epoxy group, a hydroxyl group, and an L-serine molecule. From the geometry optimization of the system containing a 4 × 4 graphene supercell and an L-serine molecule, it was found that a by-product hydroxyl group was formed by the dissociation of the −OH from the parental −COOH group and two covalent bonds forming at a couple of adjacent atoms on the graphene plane. The adsorption energy of the L-serine functionalization was weaker than that of the epoxy functionalization but was stronger than that of the hydroxyl functionalization. Electronic properties of this new L-serine functionalization were similar to epoxy functionalization at low functionalization density, as the Dirac cone was preserved with shifted wave vector due to the double sp3 vacancies. The C2v type of two-fold symmetry was observed through the local density of states (LDOS) and the gamma-point HOMO electron density analysis. However, the improved binding surface area of serine-functionalized graphene was observed, as four polar groups emerged from a single functionalization. Therefore, serine functionalization is a promising way to improve the properties of graphene-based electrodes.

Recent experimental advancements have enabled the creation of tunable localized electrostatic potentials in graphene/hexagonal boron nitride (hBN) heterostructures without concealing the graphene surface. These potentials corral graphene electrons yielding systems akin to electrostatically defined quantum dots (QDs). The spectroscopic characterization of these exposed QDs with the scanning tunneling microscope (STM) revealed intriguing resonances that are consistent with a tunneling probability of 100% across the QD walls. This effect, known as Klein tunneling, is emblematic of relativistic particles, underscoring the uniqueness of these graphene QDs. Despite the advancements with electrostatically defined graphene QDs, a complete understanding of their spectroscopic features still remains elusive. In this study, we address this lapse in knowledge by comprehensively considering the electrostatic environment of exposed graphene QDs. We then implement these considerations into tight binding calculations to enable simulations of the graphene QD local density of states. We find that the inclusion of the STM tip&rsquo, s electrostatics in conjunction with that of the underlying hBN charges reproduces all of the experimentally resolved spectroscopic features. Our work provides an effective approach for modeling the electrostatics of exposed graphene QDs. The methods discussed here can be applied to other electrostatically defined QD systems that are also exposed.

Stacking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $\ensuremath{\theta}$, forming a Moir\'e pattern, confine electrons in a tunable way as a function of $\ensuremath{\theta}$. Here, we study electronic structure and transport in tBLG using tight-binding numerical calculations in commensurate twisted bilayer structures and a pertubative continuous theory, which is valid for not-too-small angles ($\ensuremath{\theta}g\ensuremath{\sim}{2}^{\ensuremath{\circ}}$). These two approaches allow us to understand the effect of $\ensuremath{\theta}$ on the local density of states, the electron lifetime due to disorder, the DC conductivity, and the conductivity quantum correction due to multiple scattering effects. We distinguish the cases where disorder is equally distributed over two layers or only one layer. When only one layer is disordered, diffusion properties depend strongly on $\ensuremath{\theta}$, thus showing the effect of Moir\'e electronic localization at intermediate angles $\ensuremath{\theta}, \ensuremath{\sim}{2}^{\ensuremath{\circ}}l\ensuremath{\theta}l\ensuremath{\sim}{20}^{\ensuremath{\circ}}$.

A novel technique for the investigation of the radiative contribution to the electromagnetic local density of states is presented. The inelastic tunneling current from a scanning tunneling microscope (STM) is used to locally and electrically excite the plasmonic modes of a triangular gold platelet. The radiative decay of these modes is detected through the transparent substrate in the far field. Emission spectra, which depend on the position of the STM excitation, as well as energy-filtered emission maps for particular spectral windows are acquired using this technique. The STM-nanosource spectroscopy and microscopy results are compared to those obtained from spatially resolved electron energy loss spectroscopy (EELS) maps on similar platelets. While EELS is known to be related to the total projected electromagnetic local density of states, the light emission from the STM-nanosource is shown here to select the radiative contribution. Full electromagnetic calculations are carried out to explain the experimental STM data and provide valuable insight into the radiative nature of the different contributions of the breathing and edge plasmon modes of the nanoparticles. Our results introduce the STM-nanosource as a tool to investigate and engineer light emission at the nanoscale., S.C. acknowledges the financial support of the China Scholarship Council (CSC; No. 201304910386). M.Z.-H. acknowledges the financial support of the European Union under the Project H2020 FETOPEN-2016-2017 “FEMTOTERABYTE” (Project No. 737093) and the “Colombian Administrative Department of Science, Technology and Innovation” - COLCIENCIAS under its “Estancias Postdoctorales 784-2017” call. He also acknowledges the hospitality of the Institute des Sciences Moleculaires d’Orsay and Dr. Nuno de Sousa for his guidance and support using COMSOL Multiphysics. S.M. was supported by the HAPPLE grant (French National Research Agency: ANR-12-BS10-0016). This work is partially funded by the Conseil Regional, Ile-deFrance (DIM Nano-K). J.A. acknowledges Project FIS2016-80174-P of the Spanish MICINN and Project IT1164-19 of the Basque Government.

In this study we look into the interference effect in multi-thread molecular junctions in between carbon-nanotube (CNT) electrodes of assorted edges. From the tube end into the tube bulk of selected CNTs, we investigate surface Green’s function and layer-by-layer local density of states (LDOS), and find that both the cross-cut and the angled-cut armchair CNTs exhibit 3-layer-cycled LDOS oscillations. Moreover, the angled-cut armchair CNTs, which possess a zigzag rim at the cut, exhibit not only the oscillations, but also edge state component that decays into the tube bulk. In the case of cross-cut zigzag CNTs, the LDOS shows no sign of oscillations, but prominent singularity feature due to edge states. With these cut CNTs as leads, we study the single-polyene and two-polyene molecular junctions via both ab initio and tight-binding model approaches. While the interference effect between transport channels is manifested through our results, we also differentiate the contributions towards transmission from the bulk states and the edge states, by understanding the difference in the Green’s functions obtained from direct integration method and iterative method, separately.

Previous works on deformed graphene predict the existence of valley-polarized states, however, optimal conditions for their detection remain challenging. We show that in the quantum Hall regime, edgelike states in strained regions can be isolated in energy within Landau gaps. We identify precise conditions for conducting edgelike states to be valley polarized. By the appropriate design of strain profiles these states can be positioned at chosen locations in the sample. A map of the local density of states as a function of energy and position reveals a unique braid pattern that serves as a fingerprint to identify valley polarization.

Stacking order has strong influence on the coupling between the two layers of twisted bilayer graphene (BLG), which in turn determines its physical properties. Here, we report the investigation of the interlayer coupling of the epitaxially grown single-crystal 30{\deg} twisted BLG on Cu(111) at the atomic scale. The stacking order and morphology of BLG is controlled by a rationally designed two-step growth process, that is, the thermodynamically controlled nucleation and kinetically controlled growth. The crystal structure of the 30{\deg}-twisted bilayer graphene (30{\deg}-tBLG) is determined to have the quasicrystal like symmetry. The electronic properties and interlayer coupling of the 30{\deg}-tBLG is investigated using scanning tunneling microscopy (STM) and spectroscopy (STS). The energy-dependent local density of states (DOS) with in-situ electrostatic doping shows that the electronic states in two graphene layers are decoupled near the Dirac point. A linear dispersion originated from the constituent graphene monolayers is discovered with doubled degeneracy. This study contributes to controlled growth of twist-angle-defined BLG, and provides insights of the electronic properties and interlayer coupling in this intriguing system., Comment: 26 pages, 4 figures