Electronic structure of Ge-GaAs(111) and (111) interfaces

The interface states of Ge-GaAs(111) and ($\text{111}$) heterojunctions are calculated by applying extended Hückel theory to a superlattice with alternating Ge and GaAs atomic layers. The band-edge discontinuity, interface bands, and local densities of states are presented. It is found that no interface states are revealed in the fundamental gaps of Ge and GaAs and that there is an appreciable difference in electronic structure between both kinds of interface.     

Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe₂ (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about −1.2 J/m², indicating that this interface is very stable. The MoSe₂ layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about −6.5 to −5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about −5.0 to −1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe₂ layer.     

Substrate effects on V2O3 thin films

We apply density functional theory and the augmented spherical wave method to analyze the electronic structure of V₂O₃ in the vicinity of an interface to Al₂O₃. The interface is modeled by a heterostructure setup of alternating vanadate and aluminate slabs. We focus on the possible modifications of the V₂O₃ electronic states in this geometry, induced by the presence of the aluminate layers. In particular, we find that the tendency of the V 3d states to localize is enhanced and may even cause a metal-insulator transition.     

Ni/Ni3Al interface: A density functional theory study

The optimal geometries, mechanical and thermal properties, and electronic structures of the three low index (0 0 1), (1 1 0), (1 1 1) Ni/Ni₃Al thin film were studied using first principle calculations. Simulated results indicated that Ni and Al atoms in γ^′ phase preferred to place in the hollow site of Ni atoms in γ phase. In hollow site models, electronic states affected by interface localize within 2 atomic layers. While the top site model, electronic states localize within 3 atomic layers. It is also found that hollow site (1 1 0) interface has the best mechanical properties. Hollow site (0 0 1) interface is the most easily formed interface, which has the best thermodynamic properties.     

Electronic States and Schottky Barrier Height at Metal/MgO(100) Interfaces

Using an ab initio total energy approach, we study the electronic structure of metal/MgO(100) interfaces. By considering simple and transition metals, different adsorption sites and different interface separations, we analyze the influence of the character of metal and of the detailed interfacial atomic structure. We calculate the interface density of states, electron transfer, electric dipole, and the Schottky barrier height. We characterize three types of electronic states: states due to chemical bonding which appear at well defined energies, conventional metal-induced gap states associated to a smooth density of states in the MgO gap region, and metal band distortions due to polarization by the electrostatic field of the ionic substrate. We point out that, with respect to the extended Schottky limit, the interface formation yields an electric dipole mainly determined by the substrate characteristics. Indeed, the metal-dependent contributions (interfacial states and electron transfer) remain small with respect to the metal polarization induced by the substrate electrostatic field.     

Lattice structures and electronic properties of CIGS/CdS interface:First-principles calculations

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective （2VCu＋ Incu） CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of （2VCu＋ InCu） interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the （2VCu＋InCu） interface the interface states near the Fermi level in CulnGaSe2 and CdS band gap regions are mainly composed of interracial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CulnGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.     

Effect of polar distortion on electronic structures of (001) LaGaO3/SrTiO3 interface

First-principles calculations of electronic structures of (001) epitaxial LaGaO₃/SrTiO₃ heterostructures were performed in the framework of density functional theory. The effects of atomic relaxation on electronic characteristics of both n-type (LaO)⁺/(TiO₂)⁰ and p-type (GaO₂)⁻/(SrO)⁰ interfaces are investigated. It is found that the n-type interface remains metallic, whereas the p-type interface becomes insulating after atomic relaxation. Polar distortion in the LaGaO₃ layers associated with the atomic relaxation strongly screens the intrinsic electric field induced by periodically stacking (LaO)⁺ and (GaO₂)⁻ charged atomic layers on SrTiO₃ with charge neutral (001) atomic layers. This relieves the trend to a polar catastrophe and reduces the carrier charge density on the interface.     

Electronic structure and defect states of transition films from amorphous to microcrystalline silicon studied by surface photovoltage spectroscopy

In this paper, surface photovoltage spectroscopy (SPS) is used to determine the electronic structure of the hydrogenated transition Si films. All samples are prepared by using helicon wave plasma-enhanced chemical vapour deposition technique, the films exhibit a transition from the amorphous phase to the microcrystalline phase with increasing temperature. The film deposited at lower substrate temperature has the amorphous-like electronic structure with two types of dominant defect states corresponding to the occupied Si dangling bond states (D⁰/D^- and the empty Si dangling states (D⁺). At higher substrate temperature, the crystallinity of the deposited films increases, while their band gap energy decreases. Meanwhile, two types of additional defect states is incorporate into the films as compared with the amorphous counterpart, which is attributed to the interface defect states between the microcrystalline Si grains and the amorphous matrix. The relative SPS intensity of these two kinds of defect states in samples deposited above 300\du increases first and decreases afterwards, which may be interpreted as a result of the competition between hydrogen release and crystalline grain size increment with increasing substrate temperature.     

Charge transfer effects on the Fermi surface of Ba0.5K0.5Fe2As2

Ab‐initio calculations within density functional theory are performed to obtain a more systematic understanding of the electronic structure of iron pnictides. As a prototypical compound we study Ba_0.5K_0.5Fe₂As₂ and analyze the changes of its electronic structure when the interaction between the Fe₂As₂ layers and their surrounding is modified. We find strong effects on the density of states near the Fermi energy as well as the Fermi surface. The role of the electron donor atoms in iron pnictides thus cannot be understood in a rigid band picture. Instead, the bonding within the Fe₂As₂ layers reacts to a modified charge transfer from the donor atoms by adapting the intra‐layer Fe‐As hybridization and charge transfer in order to maintain an As^3‐ valence state.     

Interface magnetism of Fe/Nd multilayers studied by Mössbauer spectroscopy

Fe/Nd multilayers with⁵⁷Fe enriched interfaces are prepared to investigate crystal structure and magnetism at the interface by Mössbauer spectroscopy. The intermixture at the interface is less than two atomic layers. The magnetic moments of interface Fe atoms align collinear and turn at a certain temperature or at a certain magnetic field with keeping the collinear structure. By annealing, the interface component with smaller hyperfine field decreases and the perpendicular magnetic anisotropy increases.     

Space charge and surface state characteristics of the silicon/electrolyte interface

The essentially blocking nature of the silicon/electrolyte (S/E) interface enables charge to be induced electrostatically at the interface by an applied bias. The use of pulsed rather than DC biases provides a fairly detailed picture of the silicon interface. The results reported here concern the silicon space-charge layer, localized states at the S/E interface and charge leakage across the interface. As to the first, evidence is presented that strong, quantized accumulation layers of excess surface-electron densities as high as 10¹⁴ cm⁻² can be induced at the Si surface, an order of magnitude larger that can be attained in Si inversion layers in MOS structures. The localized states are of total density of about 10¹² cm⁻² and of capture cross sections around 5 × 10⁻¹⁸ cm². The nature of these states is not known; they are probably fast surface states at the silicon surface. The charge leakage occurs under strong accumulation conditions, very likely by electron tunneling from the silicon electrode into the electrolyte. It takes place practically instantaneously, but the leaked charge remains stored near the interface for a considerable time. Some suggestions concerning this unexpected behavior are put forward.     

AlN, GaN and InN (0 0 1) surface electronic band structure

We have studied the electronic band structure of the ideal (0 0 1) surface of AlN, GaN and InN in the zinc-blende phase. We have employed an empirical sp³s^∗d⁵ Hamiltonian with nearest-neighbor interactions including spin-orbit coupling and the surface Green function matching method. We have obtained the different surface states together with their corresponding orbital character and localization in the different layers. A similar physical picture is obtained for the three materials.     

Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface

The adhesion, stability, electronic structure, and bonding of Fe/WC interfaces were studied using first-principles calculations. The preferred stacking sequence is HCP structure that Fe atoms continue the natural stacking sequence of the bulk WC. For two different interfaces with HCP stacking geometry (C-HCP and W-HCP), the work of adhesion of the optimized Fe/WC interfaces are 9.7 J m⁻² for C-HCP and 5.1 J m⁻² for W-HCP, respectively. The effects of the interface on the electronic structures of both the metal Fe and ceramic WC are mainly localized within the first and second layers of the interface. C-HCP interface has strong covalency and W-HCP interface is dominated by metallic bonds. The magnetic moments of Fe atoms at interface are decreased in both interfaces. Calculations of the interfacial energies provide theoretical evidence for the excellent wear behaviors of Fe/WC composites. Besides, the chemical bonding properties for the interfacial atoms are also discussed in this paper based on Milliken population method.     

The influence of interface states and bulk carrier lifetime on the minority carrier behavior in an illuminated metal/insulator/GaN structure

An influence of electronic states at an insulator/GaN interface on the behavior of excess holes in an ultraviolet-illuminated metal/ SiO₂/n-GaN structure has been studied by numerical simulations for weak (gate bias of −0.1 V ) and strong (−1 V ) depletion, in a wide range of excitation light intensities (from 10¹⁰ to 10²⁰ photons cm⁻² s⁻¹) and for various bulk carrier lifetimes (from 1 to 100 ns). It has been found that the interface states with densities of 10¹² eV ⁻¹ cm⁻² dramatically reduce the total (integrated in the whole GaN layer) density of photogenerated holes and thus degrade the sensitivity of the metal/insulator/GaN-based photodetector.     

Mixing of electronic states in pentacene adsorption on copper

By combining experimental and theoretical approaches, we study the adsorption of pentacene on copper as a model for the coupling between aromatic molecules and metal surfaces. Our results for the interface electronic structure are not compatible with a purely physisorption picture, which is conventionally employed for such systems. Nay, we demonstrate electronic mixing between molecular orbitals and metal electronic states.     

Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2 +

By computing the non-adiabatic coupling terms and the adiabatic-to-diabatic transformation angle along closed contours in nuclear configuration space using the CASSCF method and the aug-cc-pVTZ basis set for the lowest three electronic states of HeH₂ ⁺, we explore the conical intersection between states in near collinear and noncollinear geometries, particularly in the C _2v geometry.     

Electronic structure of layered compounds

The electronic structure of the intercalated graphite compounds XC₆ (X = Ca, Sr, Ba, Yb, and La) has been studied using the linearized augmented plane-wave method. It has been found that the electronic structure of the carbon layers in these compounds is qualitatively different from a two-dimensional graphite structure. A lower critical superconducting-transition temperature in YbC₆, as compared with that in CaC₆, at a higher electron density in the carbon layers can be explained by the strong hybridization of the p states of carbon and the d states of ytterbium near the Fermi level. An increase in the critical temperature would be expected in the compounds XC₆ with Group III metals, for example, in LaC₆.     

Effect of wet-chemical substrate smoothing on passivation of ultrathin-SiO<Subscript>2</Subscript>/n-Si(111) interfaces prepared with atomic oxygen at thermal impact energies

Ultrathin SiO₂ layers for potential applications in nano-scale electronic and photovoltaic devises were prepared by exposure to thermalized atomic oxygen under UHV conditions. Wet-chemical substrate pretreatment, layer deposition and annealing processes were applied to improve the electronic Si/SiO₂ interface properties. This favourable effect of optimized wet-chemical pre-treatment can be preserved during the subsequent oxidation. The corresponding atomic-scale analysis of the electronic interface states after substrate pre-treatment and the subsequent silicon oxide layer formation is performed by field-modulated surface photovoltage (SPV), atomic force microscopy (AFM) and spectroscopic ellipsometry in the ultraviolet and visible region (UV-VIS-SE).     

Modified gap states in Fe/MgO/SrTiO3 interfaces studied with scanning tunneling microscopy

The geometric and electronic structures of Fe islands on MgO film layers were studied with scanning tunneling microscopy and spectroscopy. The MgO layers were grown on a Nb-doped single crystal SrTiO₃ (100) surface. Deposited Fe atoms aggregate into islands, the height and diameter of which are about 2.5 and 9.4 nm respectively. Fe islands modify the electronic structure of MgO surface; a ring type depression in the scanning tunneling microscope topography appears by lowered local electron density of states around Fe islands. We find that adsorbed Fe atoms reduce the gap states of MgO layers around Fe islands, which is attributed to the reason for the depletion of the electronic density of states.     

Space-charge analysis for the admittance of semiconductor junctions with deep impurity levels

The space charge analysis within depletion layers in semiconductors containing deep trap levels is reconsidered. A simple approach to the frequency dependence of the admittance ofp ⁺/n junctions is properly generalized in order to deal with the effect of interface states at heterojunctions and Schottky barriers, as well as with a special case for the space distribution of the trap density. The density of interface states atp-Ge/CdS heterojunctions is so derived. Approximate analytical solutions accounting for a spatially distributed time constant are obtained for the admittance ofp ⁺/n junctions with a single trap state. A comparison with experimental data is given and discussed.