Ab initio study of intrinsic point defects in germanium sulfide

The energetic and electronic properties of intrinsic point defects in germanium sulfide (GeS) were studied using first-principles methods. Point defects including single-site (e.g., vacancies, interstitials, and anitisites) and double-site defects (e.g., Schottky defects, Frenkel pairs) were conside...

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Veröffentlicht in:	Journal of alloys and compounds 2022-09, Vol.914, p.165389, Article 165389
Hauptverfasser:	Mishra, Neeraj, Makov, Guy
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Electronic properties Electronic structure Energy of formation First principles Free energy Germanium Germanium sulfide Heat of formation Interstitials Lattice vacancies Point defects Vacancies Valence band
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