Unusual Electronic Structure of Few-Layer Grey Arsenic: A Computational Study

Zhen Zhu; Jie Guan; David Tomanek

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arXiv · 1410.6371

Unusual Electronic Structure of Few-Layer Grey Arsenic: A Computational Study

Zhen Zhu·Jie Guan·David Tomanek

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Abstract

We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that depends sensitively on the number of layers, in-layer strain, layer stacking and inter-layer spacing. A metal-semiconductor transition can be introduced by changing the number of layers or the in-layer strain. We interpret this transition by an abrupt change in the spatial distribution of electronic states near the top of the valence band.

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Zhen Zhu, Jie Guan, David Tomanek. 2014-10-23. Unusual Electronic Structure of Few-Layer Grey Arsenic: A Computational Study. https://arxiv.org/abs/1410.6371

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