Two-dimensional metallic MoS2: A DFT study

被引：27

作者：

Lin, Xinyue ^{[1
]}

Li, Wentong ^{[1
]}

Dong, Yingying ^{[1
]}

Wang, Chen ^{[1
]}

Chen, Qi ^{[1
]}

Zhang, Hui ^{[1
]}

机构：

[1] Shenyang Univ, Normal Coll, Shenyang 110044, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 124卷

基金：

中国国家自然科学基金;

关键词：

Theoretic calculations; MoS2; Electronic structure; TOTAL-ENERGY CALCULATIONS; POROUS MOS2; GRAPHENE; TRANSITION; CARBON; MICROSPHERES; FABRICATION; GENERATION; DESIGN; BN;

D O I：

10.1016/j.commatsci.2016.07.020

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The single-layer MoS2 has drawn extensive attention due to its appealing properties for device applications. In this paper, a new porous MoS2 (so-called as P-MoS2) is theoretically explored. Compared with conventional H-MoS2, P-MoS2 has quite different crystal structure, and more importantly, it possess 27% larger specific surface area, making it superior candidates in energy industry and catalysts. Furthermore, P-MoS2 becomes metallic from semiconducting H-MoS2. Finally, P-MoS2 transforms back to a semiconductor with tunable band gap by changing applied strains. Our studies enrich the family of MoS2 nanostructures, and also extend the application range. More interestingly, it also provides a platform of exploring other porous TMDs with diverse electronic structures. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：49 / 53

页数：5

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