相关论文: Point defects on III-V semiconductor surfaces
A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated annealing. Ab initio thermodynamics identifies (101) and…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
The electronic and optical properties of the cleavage InAs(110) surface are studied using a semi-empirical tight-binding method which employs an extended atomic-like basis set. We describe and discuss the electronic character of the surface…
We investigate the effects of point charge defects on the single particle electronic structure, emission energies, fine structure splitting and oscillator strengths of excitonic transitions in strained In$_{0.6}$Ga$_{0.4}$As/GaAs and…
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant…
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…
Spectra of the degenerate two-photon absorption coefficient $\beta(\omega)$, anisotropy parameter $\sigma(\omega)$, and dichroism parameter $\delta(\omega) = \big[\sigma(\omega) + 2\eta(\omega)\big]/2$ of crystalline 110-cut GaAs, GaP, and…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…
The (001) surfaces of cleaved Sr$_3$Ru$_2$O$_7$ and Sr$_2$RuO$_4$ samples were investigated using low-temperature scanning tunneling microscopy and density functional theory calculations. Intrinsic defects are not created during cleaving.…
Using the atomic density function theory (ADFT), we examine the point defect absorption at [110] symmetrical tilt grain boundaries in body-centered cubic iron. It is found that the sink strength strongly depends on misorientation angle. We…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…
Atomic undercoordination fascinates defects, surfaces, and nanostructures in electronic binding energy, lattice oscillation frequency, elasticity and plasticity (IHPR), thermal stability, photon emisibility, reactivity, dielectrics,…
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…
We have performed voltage dependent imaging and spatially resolved spectroscopy on the (110) surface of Te doped GaAs single crystals with a low temperature scanning tunneling microscope (STM). A large fraction of the observed defects are…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
This paper considers the distribution of charge over the surface of a conductor, and specifically the old rule-of-thumb that charge accumulates near sharp points and more generally in regions of high curvature. The discussion is almost…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
Structural, electronic and thermodynamic properties of native defects in GaS and GaSe monolayers are investigated by means of accurate ab-initio calculations. Based on their charge transition levels we assess the influence of the studied…
Semiconductor surfaces were divided into charge categories, i.e. surface acceptor, donor and neutral ones that are suitable for simulations of their properties within a slab model. The potential profiles, close to the charged surface…