相关论文: Theory of interstitial oxygen in silicon and germa…

The problem of the geometry of interstitial oxygen in silicon is settled by proper consideration of the quantum delocalization of the oxygen atom around the bond-center position. The calculated infrared absorption spectrum accounts for the…

A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…

Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…

The oxygen and silicon dynamics in silica is compared via computer simulations. In agreement with experimental data and previous simulations a decoupling of oxygen and silicon dynamics is observed upon cooling. The origin of this decoupling…

We employ density-functional-theory calculations to analyze the interactions between oxygen interstitial atoms and <a>-type screw dislocations (<a> = a<11-20>/3 ) in alpha-titanium, based on investigations of generalized stacking fault…

The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…

We present a detailed first-principles study which explores the configurational space along the relevant reactions and migration paths involving the formation and dissociation of interstitial carbon-oxygen complexes, $\mathrm{C_{i}O_{i}}$…

Numerical studies of amorphous silicon in harmonic approximation show that the highest 3.5% of vibrational normal modes are localized. As vibrational frequency increases through the boundary separating localized from delocalized modes, near…

The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…

The interaction between screw dislocations and oxygen interstitial atoms is studied with ab initio calculations in hexagonal close-packed titanium. Our calculations evidence a strong repulsion when the solute atoms are located in the…

Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…

Dislocation core chemistry in oxides critically influences mechanical behavior and functionality; yet the evolution of core chemistry during the dislocation motion in them has not been directly observed. Here, using SrTiO3 as a model…

Compared with direct-gap semiconductors, the valley degeneracy of silicon and germanium opens up new channels for spin relaxation that counteract the spin degeneracy of the inversion-symmetric system. Here the symmetries of the…

Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3 1210 screw dislocations with oxygen atoms in interstitial octahedral sites of the hexagonal close-packed lattice. This process is studied here using ab initio…

The O2 dissociation and O atoms adsorption on free-standing germanene are studied by using first-principles calculations in this letter. Compared with the spontaneous dissociation of oxygen molecule on free-standing silicene in air,…

We addressed the carrier dynamics in so-called G-centers in silicon (consisting of substitutional-interstitial carbon pairs interacting with interstitial silicons) obtained via ion implantation into a silicon-on-insulator wafer. For this…

Deep level transient spectroscopy shows that defects created by alpha irradiation of germanium are annealed by low energy plasma ions up to a depth of several thousand lattice units. The plasma ions have energies of 2-8eV and therefore can…

We investigate the interaction effect between oxygen impurities in crystalline germanium on the basis of a quantum rotor model. The dipolar interaction of nearby oxygen impurities engenders non-trivial low-lying excitations, giving rise to…

Multi-crystalline silicon is widely used for producing low-cost and high-efficiency solar cells. During crystal growth and device fabrication, silicon solar cells contain grain boundaries (GBs) which are preferential segregation sites for…

We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…