The electronic and magnetic properties of native point defects, including vacancies (VGa and VS), antisites (GaS and SGa) and interstitials (Gai and Si) in monolayer and bulk GaS, were systemically studied using the density functional theory method.
First-principles density functional theory (DFT) based calculations were carried out to investigate the structural and electronic properties of beryllium and nitrogen co-doped and BeN/BeO molecules-doped graphene systems.
This paper investigates the effect of point defects of both hole (Ge, Se) and substitution doping of p-block elements, in single-layer b-GeSe, based on first principles plane wave calculations within spin-polarized density functional theory.
Single-site point defects in semimetal WTe2: A density functional theory study
