Related papers: A fourfold coordinated point defect in silicon
The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…
We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the…
The irradiation represents a useful tool for determining the characteristics of defects in semiconductors as well as a method to evaluate their degradation, fact with important technological consequences. In this contribution, starting from…
Controlling the quantum properties of individual fluorescent defects in silicon is a key challenge towards advanced quantum photonic devices prone to scalability. Research efforts have so far focused on extrinsic defects based on impurities…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional…
Study and design of magneto-optically active single point defects in semiconductors are rapidly growing fields due to their potential in quantum bit and single photon emitter applications. Detailed understanding of the properties of…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
The study of defect centers in silicon has been recently reinvigorated by their potential applications in optical quantum information processing. A number of silicon defect centers emit single photons in the telecommunication $O$-band,…
The buckled structure of silicene leads to the possibility of new kinds of line defects that separate regions with reversed buckled phases. In the present work we show that these new grain boundaries have very low formation energies, one…
Color centers in host semiconductors are prime candidates for spin-photon interfaces that would enable numerous quantum applications. The discovery of an optimal spin-photon interface in silicon would move quantum information technologies…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined by means of density functional theory calculations to explore their magneto-optical properties as well as their potential in quantum technologies. In particular,…
Point defects may introduce defect levels into the fundamental band gap of the host semiconductors that alter the electrical properties of the material. As a consequence, the in-gap defect levels and states automatically lower the threshold…
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…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…