相关论文: Point defects on III-V semiconductor surfaces
A study of previously overlooked structural and optical properties of InGaAs heterostructures grown on (111)B oriented GaAs substrates patterned with inverted 7.5 um pitch pyramidal recesses is presented. First, the composition of the…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
The energy landscapes of electrostatically charged particles embedded on constant mean curvature surfaces are analysed for a wide range of system size, curvature, and interaction potentials. The surfaces are taken to be rigid, and the…
The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed…
The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, we study the electronic structure of InAs(001), InAs(111), and…
Silicene, a counterpart of graphene, has achieved rapid development due to its exotic electronic properties and excellent compatibility with the mature silicon-based semiconductor technology. Its low room-temperature mobility of about 100…
We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
While electronic and spectroscopic properties of self-assembled In_{1-x}Ga_{x}As/GaAs dots depend on their shape, height and alloy compositions, these characteristics are often not known accurately from experiment. This creates a difficulty…
It is now widely recognized that surface and interfacial defects exhibit distinct behavior compared to bulk defects in metal halide perovskites. However, the transition from bulk to surface behavior and the spatial extent of the surface's…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer…
Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized…
Here, we quantitatively estimate the impact of the inevitable Si surface passivation prior to III-V/Si hetero-epitaxy on the surface energy of the Si initial substrate, and explore its consequences for the description of wetting properties.…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
InGaAs Quantum Dots embedded in GaAs barriers, grown in inverted tetrahedral recesses of 7 {\mu}m edge, have showed interesting characteristics in terms of uniformity and spectral narrowness of the emission. In this paper we present a study…
We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…