Related papers: Gallium interstitial contributions to diffusion in…
We consider the role of diffusion in the redistribution of elements in the hot interstellar medium (ISM) of early-type galaxies. It is well known that gravitational sedimentation can affect significantly the abundances of helium and heavy…
Radiation-induced defects can have a significant impact on the longevity and performance of semiconductor devices. We present an Atomistically Informed Device Engineering (AIDE) method that integrates first-principles defect properties and…
A density functional study is presented of the interstitial Zn$_i$, Ge$_i$, and N$_i$ in ZnGeN$_2$. Corrections to the band gap are included by means of the LDA+U method. The Zn and Ge interstitials are both found to strongly prefer the…
The segregation of solutes to grain boundaries can significantly influence material behavior. Most previous computational studies have concentrated on substitutional solute segregation, neglecting interstitial segregation due to its…
We have observed reversible structural transformations, induced by optical excitation at 1.55 micrometer, between the beta, gamma and liquid phases of gallium in self-assembled gallium nanoparticles, with a narrow size distribution around…
Surface diffusion has an impact on the lateral resolution of nanostructures in bottom-up atom nanofabrication. In this paper we study the effects of the gallium atoms self-assembled on silicon surfaces (100) patterned with trenches at…
The study of metallic nanoparticles has a long tradition in linear and nonlinear optics [1], with current emphasis on the ultrafast dynamics, size, shape and collective effects in their optical response [2-6]. Nanoparticles also represent…
An analysis of the equations used for modeling thermal arsenic diffusion in silicon has been carried out. It was shown that for arsenic diffusion governed by the vacancy-impurity pairs and the pairs formed due to interaction of impurity…
Ion intercalation of perovskite oxides in liquid electrolytes is a very promising method for controlling their functional properties while storing charge, which opens the potential application in different energy and information…
We examine an intrinsic graphene connected to the phonon thermostat at temperature T under irradiation of thermal photons with temperature T_r, other than T. The distribution of nonequilibrium electron-hole pairs was obtained for the cases…
We develop a theory of energy relaxation in semiconductors and insulators highly excited by the long-acting external irradiation. We derive the equation for the non-equilibrium distribution function of excited electrons. The solution for…
The nanoscale resistive switching characteristics of gallium phosphide (GaP) thin films directly grown on Si are investigated as a function of incident light. Firstly, as-grown GaP films show a high RON/ROFF (~10^4), shown to arise from the…
Tracer diffusion of the substitutional components in (CoCrFeNiMn)$_{1-x}$C$_x$ high-entropy alloys with x = 0.002, 0.005 and 0.008 (in at. fractions) is measured at elevated temperatures from 1173 to 1373 K. Two different characteristic…
First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several…
Undesired unintentional doping and doping limits in semiconductors are typically caused by compensating defects with low formation energies. Since the formation energy of a charged defect depends linearly on the Fermi level, doping limits…
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…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
The dominant charge state for the Ga vacancy in GaAs has been the subject of a long debate, with experiments proposing $-$1, $-$2 or $-$3 as the best answer. We revisit this problem using {\it ab initio} calculations to compute the effects…