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We have studied the electronic structure and the current-voltage (I-V) characteristics of one-dimensional InSe nanoribbons using the density functional theory combined with the nonequilibrium Green’s function method. Nanoribbons having bare or H-passivated edges of types zigzag (Z), Klein (K), and armchair (A) are taken into account. Edge states are found to play an important role in determining their electronic properties. Edges Z and K are usually metallic in wide nanoribbons as well as their hydrogenated counterparts. Transition from semiconductor to metal is observed in hydrogenated nanoribbons HZZH as their width increases, due to the strong width dependence of energy difference between left and right edge states. Nevertheless, electronic structures of other nanoribbons vary with the width in a very limited scale. The I-V characteristics of bare nanoribbons ZZ and KK show strong negative differential resistance, due to spatial mismatch of wave functions in energy bands around the Fermi energy. Spin polarization in these nanoribbons is also predicted. In contrast, bare nanoribbons AA and their hydrogenated counterparts HAAH are semiconductors. The band gaps of nanoribbons AA (HAAH) are narrower (wider) than that of two-dimensional InSe monolayer and increase (decrease) with the nanoribbon width.

International audience; Cermet coatings are popular solar selective absorbers as they allow capturing most of the solar energywhile minimising radiative losses. Embedded metallic nanoparticles in dielectric matrices promotemultiple internal reflection of light and provide an overall low emissivity. VO2 in the metamaterial stateis regarded in this study as a responsive mixed phase comprising metallic rutile VO2 inclusions insemiconducting monoclinic VO2 phase mimicking cermet. The smart cermet responds to thermal stimuliby modulating the size of the metallic inclusions and thereby enabling the manipulation of theirinteraction with light. The highly reliable and reproducible response of the smart cermet corroborateswith the observed ramp reversal memory effect in VO2. We demonstrate a thermally controlled 85%emissivity switch taking advantage of the narrow hysteresis and tuning abilities of the disorderedmetamaterial.

Recently a phase transition from the hexagonal 1H to trigonal distorted 1T' - phase in two-dimensional (2D) MoS2 has been induced by electron irradiation [1]. Using density functional theory calculations, we study the energetics of these stable and metastable phases when electric charge, mechanical strain and vacancies are present. Based on the results of our calculations, we propose an explanation for this phenomenon which is likely promoted by charge redistribution in the monolayer combined with vacancy formation due to electron beam and associated mechanical strain in the sample.

et al., Among atomically thin two-dimensional (2D) materials, molybdenum disulfide (MoS) is attracting considerable attention because of its direct bandgap in the 2H-semiconducting phase. On the other hand, a 1T-metallic phase has been revealed, bringing complementary application. Recently, thanks to top-down fabrication using electron beam (EB) irradiation techniques, in-plane 1T-metal/2H-semiconductor lateral (Schottky) MoS junctions were demonstrated, opening a path toward the co-integration of active and passive two-dimensional devices. Here, we report the first transport measurements evidencing the formation of a MoS Schottky barrier (SB) junction with barrier height of 0.13-0.18 eV created at the interface between EB-irradiated (1T)/nonirradiated (2H) regions. Our experimental findings, supported by state-of-the-art simulation, reveal unique device fingerprint of SB-based field-effect transistors made from atom-thin 1T layers., This work at Aoyama Gakuin was partly supported by a Grant-in-aid for Scientific Research (Basic Research A: 24241046 and Challenging Exploratory Research: 15K13277) and grant for private University in MEXT and AOARD grant (135049) in U.S. Air Force Office of Scientific Research. The Tokyo University’s work was also supported by the Special Coordination Funds for Promoting Science and Technology. Computational resources at nanohub.org are gratefully acknowledged. S. Roche acknowledges support from the Severo Ochoa Program (MINECO, Grant No. SEV-2013-0295). G.Iannacconne, Gianluca Fiori and Stephan Roche acknowledge the funding from the European Union Seventh Framework Programme under Grant agreement No. 604391 Graphene Flagship.

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior In this thesis, structural and electrical characteristics are investigated around the thermally triggered semiconductor to metal transition in VO2 thin films. The films, the metallics electrodes, as well as SiO2 buffer layers have been deposited by reactive magnetron sputtering onto Si substrates. The crystallographic and morphological characteristics have been observed through measurements of X-Ray diffraction as a function of the temperature, and atomic force microscopy (AFM). The nanoscale electrical characterization have been performed using a measurement system via nano-tips. The results of X-ray diffraction at room temperature revealed that the samples are polycrystalline and are strongly textured in the < 011 > direction, which is almost perpendicular to the substrate plane. The X-Ray diffraction spectra have been extracted at different temperatures to follow the crystallographic transition experienced by VO2 near the transition temperature. For films deposited on SiO2 (without electrodes) and the Ta electrode at temperatures below the critical temperature for the transition, the material presented in the monoclinic phase M1. Within the range of temperatures that comprises the transition occurs progressive appearance of the peak corresponding to the (110) plane of R rutile phase. Within a range at relatively higher temperatures, there is a coexistence of phases R and M1 and M2 may be the M2 monoclinic. As would be expected, the peak of rutile structure grows to the point of being virtually the only present when the temperature reaches about 80°C. The transition from one crystallographic film VO2 with Pd electrode was accompanied by diffraction measured at room temperature. The peak (011) of phase M1 is much smaller compared to the samples deposited on Ta electrode. However, contrary to the Ta electrode film which is likely to have grown in the shape of very small nano-grain or even amorphous form, the Pd electrode film is polycrystalline and highly textured. The transport properties during the electrical phase transition were investigated using injection of electrical current perpendicular to the sample plane. Films grown on Ta electrodes showed abrupt semiconductor-metal phase transitions in different nano-crystallites VO2. The IV characteristics of the film on the Pd electrode had an S-NDR region, specifically attributed to the formation of a filamentary current flow between the Pd probe and the electrode. The details of this phenomenon could not be established definitively, but if in fact the electrical transition is present in nano-crystallites measured, it was suggested that the origin of this conducting channel may be related to reminiscent earlier phase transitions. Nesta tese, realizou-se uma investigação estrutural e elétrica em torno da transição semicondutor-metal desencadeada termicamente em filmes finos de VO2. Os filmes foram depositados por magnetron sputtering reativo, os eletrodos metálicos, bem como camadas buffers de SiO2 sobre os substratos de Si foram depositados por magnetron sputtering. As características cristalográficas e morfológicas foram evidenciadas através de medidas de difração de raios-X em função da temperatura e microscopia de força atômica (AFM), respectivamente. A caracterização elétrica, em nanoescala foi realizada utilizando-se um sistema de medidas via nano-ponteiras. Os resultados de difração de raios-X à temperatura ambiente revelaram que as amostras são policristalinas e estão fortemente texturizados com a direção < 011 > praticamente perpendicular ao plano do substrato. Os difratogramas em função da temperatura foram realizados para acompanhar a transição cristalográfica que o VO2 apresenta próximo a temperatura de 68°C. Para os filmes depositados sobre SiO2 (sem eletrodo) e sobre o eletrodo de Ta, em temperaturas abaixo da temperatura crítica para a transição, o material apresentou-se na fase monoclínica M1. Na faixa de temperaturas que compreende a transição, ocorre o surgimento progressivo do pico correspondente ao plano (110) da fase rutila R. Para uma faixa relativamente grande de temperaturas, há uma coexistência das fases M1 e R e, eventualmente da monoclínica M2. Como seria de se esperar, o pico da estrutura rutila cresce até o ponto de ser praticamente o único presente, quando a temperatura atingiu cerca de 80°C. A transição cristalográfica de um filme de VO2 com eletrodo de Pd foi acompanhada por medidas de difração à temperatura ambiente. O pico (011) da fase M1 é muito menor comparado ao das amostras depositadas sobre eletrodo de Ta. Porém, contrariamente ao eletrodo de Ta, que provavelmente tenha crescido na forma de nano-grãos muito pequenos ou mesmo na forma amorfa, o filme de Pd depositado é policristalino e bastante texturizado. As propriedades de transporte durante a transição de fase elétrica forma investigadas utilizando-se injeção de corrente elétrica perpendicular ao plano da amostra. Esta investigação, para os filmes crescidos sobre eletrodo de Ta, mostraram abruptas transições de fase semicondutor-metal em diferentes nano-cristalitos de VO2. As características I-V do filme com eletrodo de Pd apresentaram uma região com S-NDR, especificamente atribuída à formação de um regime filamentar de corrente entre a ponteira e o eletrodo de Pd. Os detalhes deste fenômeno não puderam ser estabelecidos de forma definitiva, mas se de fato a transição elétrica está presente nos nano-cristalitos medidos, sugeriu-se que a origem deste canal condutor pode estar relacionada com transições de fase anteriores e remanescentes.

We use core-valence-valence (CVV) Auger spectra to probe the Coulomb repulsion between holes in the valence band of Fe pnictide superconductors. By comparing the two-hole final state spectra to density functional theory calculations of the single particle density of states, we extract a measure of the electron correlations that exist in these systems. Our results show that the Coulomb repulsion is highly screened and can definitively be considered as weak. We also find that there are differences between the 1111 and 122 families and even a small variation as a function of the doping, x, in Ba(Fe1 xCox)2As2. We discuss how the values of the hole-hole Coulomb repulsion obtained from our study relate to the onsite Coulomb parameter "U" used in model and first principles calculations based on dynamical mean field theory, and establish an upper bound for its effective value. Our results impose stringent constraints on model based phase diagrams, Comment: 16 pages, 4 figures

LaCoO3 perovskite was prepared at 700degreesC using citrate precursors. The product was then characterized with X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS). The powder XRD pattern indicates rhomboliedral (R (3) over barc) or its monoclinic I2/a subgroup symmetry. The electronic configuration and the short-range atomic structure of the LaCoO3 perovskite at room temperature were investigated using synchrotron near-edge X-ray absorption spectroscopy (XANES) and extended X-ray absorption spectroscopy (EXAFS). From the XANES region of the XAS we conclude that Co(III) is at least partly in its intermediate- or high-spin state, which is in accordance with most of the published literature on LaCoO3 perovskite. The EXAFS region of the LaCoO3 perovskite spectrum, which up to now was almost not investigated, was simulated satisfactorily for the first two radial structure peaks in terms of the dominant scattering contributions generated with the FEFF8 code and the structural information available from crystallographic data. The best simulation results were obtained with I2/a symmetry. The obtained amplitude reduction factor, zero-energy shift and Debye-Waller factors are useful reference values for data analyses of similar compounds like partly substituted LaCoO3 perovskite, such as La1-xCaxCoO3 or La1-xSrxCoO3, which are materials of technical interest in catalyst and other applications. (C) 2003 Elsevier Inc. All rights reserved.

We investigate the electronic structure of Sr2FeMoO6 combining photoemission spectroscopy with a wide range of photon energies and electronic structure calculations based on first-principle as well as model Hamiltonian approaches to reveal several interesting aspects. We find evidence for unusually strong Coulomb correlation effects both in the Fe 3d and O 2p states, with an enhanced manifestation in the majority spin channel. Additionally, O 2p states exhibit a spin splitting of nonmagnetic origin, which nevertheless is likely to have a subtle influence on the stability of the ferromagnetism of this compound.