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

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
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Computer simulation
Crystals
Density functional theory
First principles
Offsets
Polytypes
Thickness
Valence band
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Hashimzade, F M
Huseynova, D A
Mehdiyev, B H
Mustafayev, N B
description 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 adjacent crystal slabs consisting of several layers were separated by a vacuum region of two-layer width. It is shown that at the crystal thickness more than 12 layers, photothreshold practically becomes independent on the thickness of the crystal.
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subjects Computer simulation
Crystals
Density functional theory
First principles
Offsets
Polytypes
Thickness
Valence band
title First principles calculation of the valence band offsets for \b{eta}- polytype of A3B6 layered crystals
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