Geometrical structures, and electronic and transport properties of a novel two-dimensional β-GaS transparent conductor

被引：4

作者：

Chen, Zhangxian ^{[1
]}

Huang, Liang ^{[2
,3
]}

Xi, Yongjie ^{[1
]}

Li, Ran ^{[1
]}

Li, Wanchao ^{[1
]}

Xu, Guoqin ^{[1
]}

Cheng, Hansong ^{[2
]}

机构：

[1] Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore

[2] China Univ Geosci, Sustainable Energy Lab, Wuhan 430074, Peoples R China

[3] Univ Wyoming, Dept Chem & Petr Engn, Laramie, WY 82071 USA

来源：

NANO RESEARCH | 2015年 / 8卷 / 10期

基金：

中国国家自然科学基金; 新加坡国家研究基金会;

关键词：

beta-GaS; two-dimensional material; transparent conductor; density functional theory; transport property; TOTAL-ENERGY CALCULATIONS; THIN-FILMS; WAVE; POINTS; OXIDE;

D O I：

10.1007/s12274-015-0817-8

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：

Two-dimensional (2D) materials are highly promising for flexible electronics, and graphene is the only well-studied transparent conductor. Herein, density functional theory has been used to explore a new transparent conducting material via adsorption of H on a 2D beta-GaS sheet. This adsorption results in geometrical changes to the local structures around the H. The calculated electronic structures reveal metallic characteristics of the 2D beta-GaS material upon H adsorption and a large optical band gap of 2.72 eV with a significant Burstein-Moss shift of 0.67 eV. The simulated electrical resistivity is as low as 10(-4) O center dot cm, comparable to the benchmark for ITO thin films.

引用

页码：3177 / 3185

页数：9

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