Related papers: Native point defects and carbon clusters in 4H-SiC…

First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…

Crystal defects can confine isolated electronic spins and are promising candidates for solid-state quantum information. Alongside research focusing on nitrogen vacancy centers in diamond, an alternative strategy seeks to identify new spin…

The effect of different surface defects on the atomic and electronic structures of cubic $\beta$-SiC(110) surface are studied by means of a first principles calculation based on Density Functional Theory using the SIESTA code. In the…

Principal structural defects in graphene layers, synthesized on a carbon-terminated face, i.e. the SiC(000) face of a 4H-SiC substrate, are investigated using microscopic methods. Results of high-resolution transmission electron microscopy…

The list of semiconductor materials with spectroscopically fingerprinted self-interstitials is very short. The M-center in 4H-SiC, a bistable defect responsible for a family of electron traps, has been deprived of a model which could unveil…

We have studied the electronic band properties of 2H-SiC and 4H-SiC silicon carbide polytypes. The structures of the electronic bands and density of state (DOS) using ab initio Density Functional Theory (DFT) were calculated for the first…

The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…

The negatively charged silicon vacancy [V$_\text{Si}(-)$] in silicon carbide (SiC) is a paramagnetic and optically active defect in hexagonal SiC. V$_\text{Si}(-)$ defect possesses $S = 3/2$ spin with long spin coherence time and can be…

Silicon carbide is a very promising platform for quantum applications because of extraordinary spin and optical properties of point defects in this technologically-friendly material. These properties are strongly influenced by crystal…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

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…

Transition metal ions provide a rich set of optically active defect spins in wide bandgap semiconductors. Chromium (Cr4+) in silicon-carbide (SiC) produces a spin-1 ground state with a narrow, spectrally isolated, spin-selective,…

We provide direct evidence that the broad Z$_{1/2}$ peak, commonly observed by conventional DLTS in as-grown and at high concentrations in radiation damaged $4H$-SiC, has two components, namely Z$_{1}$ and Z$_{2}$, with activation energies…

The negatively-charged silicon vacancy center ($\rm V_{Si}^-$) in silicon carbide (SiC) is an emerging color center for quantum technology covering quantum sensing, communication, and computing. Yet, limited information currently available…

A class of silicon carbide cage clusters with two carbon atoms inside the silicon cage and with high stabilities are presented. The theoretical formalism used is Hartree-Fock theory followed by second order many body perturbation theory to…

We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…

Three new single-atom-thick silicon-carbon stable systems have been found by using of SCED-LCAO and DFT methods. An important position, named bone position, is proposed in these structures. For SiC and Si1C9 system, the bone positions are…

Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…

SiC polytypes have been studied for decades, both experimentally and with atomistic simulations, yet no consensus has been reached on the factors that determine their stability and growth. Proposed governing factors are…

The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…