First principles calculation of the valence band offsets for \b{eta}- polytype of A3B6 layered crystals

The valence band offsets (VBO) for the \b{eta}-type A3B6 layered compounds depending on the thickness of the crystals have been investigated from the first principles, based on the density functional theory. To simulate the structure of a given thickness the periodic slab model was used. Two adjacen...

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Veröffentlicht in:	arXiv.org 2016-04
Hauptverfasser:	Jahangirli, Z A, Hashimzade, F M, Huseynova, D A, Mehdiyev, B H, Mustafayev, N B
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer simulation Crystals Density functional theory First principles Offsets Polytypes Thickness Valence band
Online-Zugang:	Volltext
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