Strain-induced semiconductor to metal transition in few-layer black phosphorus from first principles

被引：36

作者：

Ju, Weiwei ^{[1
]}

Li, Tongwei ^{[1
]}

Wang, Hui ^{[1
]}

Yong, Yongliang ^{[1
]}

Sun, Jinfeng ^{[1
]}

机构：

[1] Henan Univ Sci & Technol, Coll Phys & Engn, Luoyang 471023, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 622卷

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; MINIMIZATION; MOBILITY; BANDGAP;

D O I：

10.1016/j.cplett.2015.01.038

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Electronic structures of few-layer black phosphorus (BP) with biaxial strain are investigated by using methods based on density functional theory. The compressive strain can result in a semiconductor-metal transition (SMT) for few-layer BP, whereas the tensile strain only affects the band gaps. The critical compressive strain for the SMT is larger in the thinner 2D BP. The band structures and charge densities are calculated in order to provide imperative understanding on SMT. With the compressive strain, the energy of conduction bands moves down, which is induced by the structural change and is essential reason of SMT. (c) 2015 Elsevier B.V. All rights reserved.

引用

页码：109 / 114

页数：6

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