Structural Transition in Layered As1-xPx Compounds: A Computational Study

被引：83

作者：

Zhu, Zhen ^{[1
]}

Guan, Jie ^{[1
]}

Tomanek, David ^{[1
]}

机构：

[1] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA

来源：

NANO LETTERS | 2015年 / 15卷 / 09期

基金：

美国国家科学基金会;

关键词：

phosphorene; arsenene; compound; ab initio; electronic band structure; structural phase transition; BLACK PHOSPHORUS;

D O I：

10.1021/acs.nanolett.5b02227

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and gray arsenic. We use ab initio density functional theory to optimize the geometry, determine the electronic structure, and identify the most stable allotropes as a function of composition. Because pure black phosphorus and pure gray arsenic monolayers differ in their equilibrium structure, we predict a structural transition and a change in frontier states, including a change from a direct-gap to an indirect-gap semiconductor, with changing composition.

引用

页码：6042 / 6046

页数：5

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