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Strain-induced metal-semiconductor transition in monolayers and bilayers of gray arsenic: A computational study

Zhen Zhu, Jie Guan, and David Tománek
Phys. Rev. B 91, 161404(R) – Published 9 April 2015
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Abstract

We study the equilibrium geometry and electronic structure of thin films of layered gray arsenic using ab initio density functional theory. In contrast to bulk gray As that is semimetallic, thin films display a significant band gap that depends sensitively on the number of layers, in-layer strain, layer stacking, and interlayer spacing. We find that metallic character can be introduced by increasing the number of layers beyond two or by subjecting semiconducting monolayers and bilayers to moderate tensile strain. The strain-induced metal-semiconductor transition is triggered by changes in the band ordering near the top of the valence band that causes an abrupt change from σ to π character of the frontier states.

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  • Received 2 October 2014

DOI:https://doi.org/10.1103/PhysRevB.91.161404

©2015 American Physical Society

Authors & Affiliations

Zhen Zhu, Jie Guan, and David Tománek*

  • Physics and Astronomy Department, Michigan State University, East Lansing, Michigan 48824, USA

  • *tomanek@pa.msu.edu

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Issue

Vol. 91, Iss. 16 — 15 April 2015

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