Large-scale simulations of a-Si:H: the origin of midgap states revisited

Large-scale classical and quantum simulations are used to generate a-Si:H structures. The bond-resolved density of the occupied electron states discloses the nature of microscopic defects responsible for levels in the gap. Highly strained bonds give rise to band tails and midgap states. The latter o...

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Veröffentlicht in:	Physical review letters 2011-12, Vol.107 (25), p.255502-255502, Article 255502
Hauptverfasser:	Khomyakov, P A, Andreoni, Wanda, Afify, N D, Curioni, Alessandro
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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