Transport properties of epitaxial graphene formed on the surface of a metal

The transport properties of epitaxial graphene formed on the surface of a metal substrate have been considered within the approach based on the model Anderson-Newns Hamiltonian. An analytical expression for the density of states of epitaxial graphene has been obtained and the renormalization of the Fermi velocity in doped epitaxial graphene has been investigated. The real part of the dynamic conductance of epitaxial graphene has been examined and the limiting values of conductance have been analyzed. When there is no interaction between the graphene and the substrate, the static conductance of epitaxial graphene takes on the universal value 2e ²/π² ?. The fundamental problems considered in this study are of crucial importance in the study of optical, magneto-optical, thermoelectric, and thermomagnetic properties of epitaxial graphene. The obtained results are of great interest for practical use of epitaxial graphene as a promising material for microwave technology.     

Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions: A first-principles study

The electronic structures and magnetic behaviors of graphene with 5d series transition metal atom substitutions are investigated by performing first-principles calculations. All the impurities are tightly bonded to single vacancy in a graphene sheet. The substitutions of La and Ta lead to Fermi level shifting to valence and conduction band, respectively. Both the two substitutions result in metallic properties. Moreover, the Hf, Os and Pt-substituted systems exhibit semiconductor properties, while the Re and Ir-substituted ones exhibit robust half-metallic properties. Interestingly, W-substituted system shows dilute magnetic semiconductor property. On the other hand, the substitution of Ta, W, Re and Ir induce 0.86 μ_B, 2 μ_B, 1 μ_B and 0.99 μ_B magnetic moment, respectively. Our studies demonstrate that the 5d series transition metal substituted graphene have potential applications in nanoelectronics, spintronics and magnetic storage devices.     

LPCVD a—Si薄膜的缺陷补偿和掺杂

本文通过ESR,σ_D,σ_Ph,SIMS和E_α等测量,对LPCVD方法生长的a-Si材料的掺杂、缺陷补偿和氢化作了研究,发现在这种材料中,虽然不存在可检测得出的氢含量,却仍然能够进行掺杂,特别是在重掺杂区,缺陷得到有效的补偿,E_F向带边移动。文中基于Street最近提出的关于a-Si掺杂的新观点,用缺陷补偿和化学配位等观点解释了没有氢情况下的掺杂机理。 关键词：     

Structure and properties of the intercalation compound Fe x TiTe2

The Fe _x TiTe₂ system, which belongs to the class of materials with the electronic spectrum containing below the Fermi level the band of localized states with a strong temperature dependence of the band width, has been investigated experimentally. Heating of the material leads to a broadening of the band of localized states. When the top of this band crosses with the Fermi level, the effect of retrograde solubility is observed in the system; i.e., the metal precipitates to the composition ensuring the absence of increase in the Fermi energy during heating. The influence of the band of localized states on the structure of the material and its magnetic and electrical properties has been analyzed.     

On existence of quantum diffusion of 2-D electrons at the surface

A quantum diffusion of 2-D electrons at a metal substrate has been shown to arise because of surface-bulk interaction via hybridization provided that the surface Fermi momentum has been smaller than the bulk one. The diffusion coefficient D has been found to depend nonmonotonously on sample dimensions L. An initial decrease in D has turned into an increase for sufficiently large L. The minimum in D has nonanalytically depended on the hybridization constant: $\text{D}{}_{\mathrm{<mtext>min</mtext>}}\text{～g}{}^{\mathrm{<mtext>4</mtext><mtext>3</mtext>}}$. The effects predicted have resulted from the instability of the zero-component nonlinear σ-model with respect to inclusion of certain symmetry — breaking terms which have proved to increase under RG transformations.     

Experimental proof for a quasi-one-dimensional band structure of V3Si

A positron annihilation experiment on V₃Si in the [100] direction is presented. It shows that the Fermi surface (FS) contains planar sections, proving the q-1-D nature of the electronic band structure. One possible way to account for the positions of the planar sections, is by a band structure with a FS at $\text{～ 0.9}\text{π}\text{a}$, belonging to the σ-band (m_l = 0) and a δ₂-band (m_l = ±2) with a density of states peak just below the Fermi level, which yields planar sections of the FS at $\text{～ 0.2}\text{π}\text{a}$ and $\text{～ 0.6}\text{π}\text{a}$, in agreement with a LCAO calculation.     

Dielectric relaxation and ac conductivity of sodium tungsten phosphate glasses

Studies of dielectric relaxation and ac conductivity have been made on three samples of sodium tungsten phosphate glasses over a temperature range of 77–420 K. Complex relative permitivity data have been analyzed using dielectric modulus approach. Conductivity relaxation frequency increases with the increase of temperature. Activation energy for conductivity relaxation has also been evaluated. Measured ac conductivity (σ_m(ω)) has been found to be higher than σ_dc at low temperatures whereas at high temperature σ_m(ω) becomes equal to σ_dc at all frequencies. The ac conductivity obeys the relation σ_ac(ω)=Aω ^S over a considerable range of low temperatures. Values of exponent S are nearly equal to unity at about 78 K and the values decrease non-linearly with the increase of temperature. Values of the number density of states at Fermi level (N(E _F)) have been evaluated at 80 K assuming values of electron wave function decay constant α to be 0.5 (Å)^?1. Values of N(E _F) have the order 10²⁰ which are well within the range suggested for localized states. Present values of N(E _F) are smaller than those for tungsten phosphate glasses.     

Anisotropic Dirac cones in monoatomic hexagonal lattices: a DFT study

In the last few years, the fascinating properties of graphene have been thoroughly investigated. The existence of Dirac cones is the most important characteristic of the electronic band-structure of graphene. In this theoretical paper, hexagonal monolayers of silicon (h-Si) and germanium (h-Ge) are examined using density functional theory, within the generalized gradient approximation. Our numerical results indicate that both h-Si and h-Ge are chemically stable. The lattice parameters, electronic dispersion relations and densities of states for these systems are reported. The electronic dispersion relations display Dirac cones with the symmetry of an equilateral triangle (the group D₃) in the vicinity of the K-points. Hence, the Fermi velocity depends on the wave vector direction around K-points. Fermi velocities for holes and electrons are significantly different. The maximum and minimum Fermi velocities are also reported.     

Gap states at organic-metal interfaces: A combined spectroscopic and theoretical study

A systematic understanding and controlling of gap states formed at the organic-metal interfaces is a key factor for fabricating functional organic-metal systems, as in case of heterojunctions in semiconductor devices. We report here the characterization of gap states near the Fermi level of metal substrate by metastable atom electron spectroscopy and first-principles density functional calculations. The gap states in organic-metal systems are classified into two types, i.e., chemisorption-induced gap states (CIGSs) and complex-based gap states (CBGSs). CIGSs can be further classified whether the metal wave function tails a short distance into the chemisorbed species with the exponential decay (damping type) or is exposed sufficiently to the chemisorbed species by mixing with the organic orbitals (propagating type). CIGSs observed in alkanethiolate and C₆₀ on Pt(1 1 1) are their typical examples, respectively. As a consequence, alkanethiolate serves as a poor mediator of metal wave function, whereas C₆₀ acts as a good mediator, which is responsible for tunneling mechanism and eventually electric conductivity in the relevant metal-organic-metal junctions. CBGSs are identified in bathocuproine films deposited on K-covered Au, where the K atoms migrate into the film to form an organic-metal complex. The CBGSs are distributed over the multilayer film, in contrast to the case of CIGS. With increasing film thickness, the CBGSs exhibit incommensurate energy shifts with the valence band top of the film, indicating that the Schottky-Mott model breaks down as evaluating charge transport in organic-metal systems.     

Exciton spectra and electrical conductivity of epitaxial silicon-doped GaN layers

Optical spectra and electrical conductivity of silicon-doped epitaxial gallium nitride layers with uncompensated donor concentrations N _D — N _A up to 4.8 × 10¹⁹ cm^?3 at T ≈ 5 K have been studied. As follows from the current-voltage characteristics, at a doping level of ～3 × 10¹⁸ cm^?3 an impurity band is formed and an increase of donor concentration by one more order of magnitude leads to the merging of the impurity band with the conduction band. The transformation of exciton reflection spectra suggests that the formation of the impurity band triggers effective exciton screening at low temperatures. In a sample with N _D — N _A = 3.4 × 10¹⁸ cm^?3, luminescence spectra are still produced by radiation of free and bound excitons. In a sample with N _D — N _A = 4.8 × 10¹⁹ cm^?3, Coulomb interaction is already completely suppressed, with the luminescence spectrum consisting of bands deriving from impurity-band-valence band and conduction-band-valence band radiative transitions.     

Ionic liquid type dye-sensitized solar cells: increases in photovoltaic performances by adding a small amount of water

Increases in photovoltaic performances for dye-sensitized solar cells having ionic liquid type electrolytes are reported. These results are explained by diffusion coefficient for I₃⁻, charge transfer resistances on counter electrodes, flat band potentials of TiO₂, redox potentials for I⁻/I₃⁻, electron diffusion constants, electron life time, and diffusion length in TiO₂ layers. Methylpropylimidazolium iodide is selected because of the lowest viscosity and the highest conductivity. Increases in the photovoltaic performance are observed when a small amount of water was added into the ionic liquid consisting of both LiI and t-butylpyridine as the additives. These improvements are brought about by enhancements of all of J_sc, ff and V_oc. The increases in J_sc and ff are associated with the decrease in charge transfer resistances on counter electrodes and increases in ionic conductivities. V_oc may be explained by an increase in the difference between redox potentials of I⁻/I₃⁻ and Fermi level.     

Dynamic compensation temperature in the kinetic spin-2 Ising model in an oscillating magnetic field on alternate layers of a hexagonal lattice

Eigenstate bases are used to study electrical conductivity in graphene in the presence of short-range diagonal disorder and inter-valley scattering. For the first time, the behavior of graphene in a moderate and weak disorderd regime is presented. For disorder strength, W / t ≥  5, the density of states is flat. A connection is then established with the work of Abrahams et al. using Microscopic Renormalization Group (MRG) approach. For disorder strength, W / t = 5, results are in good agreement. For low disorder strength, W / t = 2, energy-resolved current matrix elements squared for different locations of the Fermi energy from the band centre is studied. Explicit dependence of the current matrix elements on Fermi energy is shown. It is found that states close to the band centre are more extended and fall off nearly as 1/E_l ² as one moves away from the band centre. Further studies on current matrix elements versus disorder strength suggests a cross-over from weakly localized to a very weakly localized system. Using the Kubo-Greenwood formula, conductivity and mobility is calculated. For low disorder strength, conductivity is in a good qualitative agreement with the experiments, even for the on-site disorder. The intensity plots of the eigenstates also reveal clear signatures of puddle formation for very small carrier concentration. We also make comparision with square lattice and find that graphene is more easily localized when subject to disorder.     

Influence of the composition of TlGa1 − x Er x Se2 crystals on their dielectric characteristics and parameters of localized states

Frequency dependences of the real (?′) and imaginary (?″) parts of the complex permittivity, the dielectric loss tangent (tanδ), and the ac conductivity (σ_ac) in frequency range f = 5 × 10⁴?3.5 × 10⁷ Hz have been investigated for TlGa_{1 ? x} Er _x Se₂ crystals of various compositions. It has been established that the relaxation dispersion of ?′ and ?″ takes place for the studied crystals. The influence of the erbium content in the crystals on their dielectric coefficients has been studied. The ac conductivity of the TlGa_{1 ? x} Er _x Se₂ single crystals in the high-frequency range obeys the law σ_ac ～ f ^0.8, which is characteristic of the hopping mechanism of charge transfer over the states localized in the vicinity of the Fermi level. Parameters of the states localized in the band gap of TlGa_{1 ? x} Er _x Se₂ and the influence of the composition of the crystals on these parameters have been evaluated.     

Electronic structure of ErH2

A band structure study reveals that in contrast to the pure rare earth metal, the Fermi level of the dihydride falls near the bottom of the 5d band, in a region of low density of states; consequences on Fermi surface geometry, magnetic properties and resistivity are suggested. Below the metal d states lie two overlapping metal-hydrogen bands, in agreement with Weaver's photoemission data and Switendick's result on YH₂.     

The electronic bandstructure of CdO by the augmented plane wave method

An augmented plane wave calculation of the energy bands of CdO has been performed using two ionicities (0 and ± 1). Energy bands are found to be sensitive to the degree of ionicity assumed.The band structure for ionicity 0 is like that of a metal and the Fermi energy lies inside the conduction band whereas for ionicity ±1, the band structure is like that of a semiconductor and the Fermi energy lies in the Γ-Σ gap just above the valence band maxima at Σ₄.     

Formation of quasi-free graphene on the Ni(111) surface with intercalated Cu,Ag, and Au layers

This paper reports on a study by angle-resolved photoelectron and low-energy electron energy loss spectroscopy of graphene monolayers, which are produced by propylene cracking on the Ni(111) surface, followed by intercalation of Cu, Ag, and Au atoms between the graphene monolayer and the substrate, for various thicknesses of deposited metal layers and annealing temperatures. It has been shown that the spectra of valence-band π states and of phonon vibrational modes measured after intercalation become similar to those characteristic of single-crystal graphite with weak interlayer coupling. Despite the strong coupling of the graphene monolayer to the substrate becoming suppressed by intercalation of Cu and Ag atoms, the π state branch does not reach at the K point of the Brillouin zone the Fermi level, with the graphene coating itself breaking up partially to form graphene domains. At the same time after intercalation of Au atoms, the electronic band structure approaches the closest to that of isolated graphene, with linear π-state dispersion near the K point of the Brillouin zone, and the point of crossing of the filled, (π), with empty, (π*), states lying in the region of the Fermi level, which makes this system a promising experimental model of the quasi-free graphene monolayer.     

Orbital quantization in a system of edge Dirac fermions in nanoperforated graphene

The dependence of the electric resistance R of nanoperforated graphene samples on the position of the Fermi level E _F, which is varied by the gate voltage V _g, has been studied. Nanoperforation has been performed by irradiating graphene samples on a Si/SiO₂ substrate by heavy (xenon) or light (helium) ions. A series of regular peaks have been revealed on the R(V _g) dependence at low temperatures in zero magnetic field. These peaks are attributed to the passage of E _F through an equidistant set of levels formed by orbitally quantized states of edge Dirac fermions rotating around each nanohole. The results are in agreement with the theory of edge states for massless Dirac fermions.     

The band structure and electronic properties of sulphur nitride polymer

A semiempirical calculation of the energy band structure of (SN)_x has been made on a tight-binding model with three p orbitals per atom. An important feature is that the Fermi level crosses two overlapping conduction bands. Measurements are reported of the optical transmission spectrum between 0.2 and 4.0 eV in thin films, the free carrier reflectivity in thick films, and the hydrostatic pressure dependence of the conductivity to 15 kbar. The calculated band structure accounts for experimental results connected with interband transitions (optical absorption) and intraband effects (metallic conductivity, reflectivity, specific heat).     

The MN effect on Electronic,optical and thermoelectric properties of Ti2N graphene: by DFT

Electronic, optical and thermoelectric parameters of the Ti₂N:Mn graphene sheet have been calculated by the density functional theory (DFT) framework. Our calculations were performed with full potential linear augmented plane waves plus local orbitals (FP-LAPW + lo) method and the exchange correlation potential was approximated by generalized gradient approximation (GGA). The Ti₂N:Mn graphene sheet has anisotropic electronic behaviors indicating the magnetic property. The group velocity and effective mass in the valance band maximum (VBM) and conduction band minimum (CBM) have the high and low amounts, respectively. The optical response to the incident light in the infrared, visible area and ultraviolet edge are completely asymmetric while the optical responses at x and z directions are metallic and semiconductor, respectively. Thermoelectric parameters of Ti₂N:Mn graphene have sensitivity to the external magnetic field, and the Seebeck (S) and merit coefficients (ZT) at spin up have great amounts in 150 K.     

The thermodynamics of electrons and the thermoelectric transport in epitaxial graphene on the size-quantized films

We investigated the thermodynamic parameters (chemical potential, heat capacity and thermodynamic potential) and a thermoelectric transport in an epitaxial graphene on the size-quantized metal and semiconductor films within the framework of simple analytical model. We considered limiting cases of high and low temperatures. We showed that the chemical potential of epitaxial graphene is smaller than the chemical potential of isolated graphene at the same carrier concentration. Conversely, the heat capacity of the epitaxial graphene is greater than the heat capacity of the isolated graphene. We investigated a conductivity and thermopower of the epitaxial graphene. We showed that in such system there are the kinks of conductivity and peaks of thermoelectric power. These peaks are several times greater than those of isolated graphene. We compared our system with cases of 2D and 3D substrates.