Two-Dimensional Indium Selenides Compounds: An Ab Initio Study

被引：206

作者：

Debbichi, L. ^{[1
,2
]}

Eriksson, O. ^{[2
]}

Lebegue, S. ^{[1
]}

机构：

[1] Univ Lorraine, Inst Jean Barriol, UMR CNRS 7036, Lab Cristallog Resonance Magnet & Modelisat,CRM2, F-54506 Vandoeuvre Les Nancy, France

[2] Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2015年 / 6卷 / 15期

基金：

瑞典研究理事会; 欧洲研究理事会;

关键词：

PHASE-TRANSFORMATION; CRYSTAL-STRUCTURES; IN2SE3;

D O I：

10.1021/acs.jpclett.5b01356

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：

We use first-principle calculations to investigate the electronic structure of InSe and In2Se3. The interlayer binding energy is found to be in the same range as for other 2D systems, and the monolayers are found to be dynamically stable, which suggest the possibility to obtain them as isolated layers. The GW approximation including spin-orbit is used to obtain the bandgaps, which are in the range relevant for application in electronics. Also, it is shown that an electric field perpendicular to the layers can induce a semiconductor to metal transition in this family of compounds.

引用

页码：3098 / 3103

页数：6

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