Elastic, electronic and optical properties of the two-dimensional PtX2 (X = S, Se, and Te) monolayer

被引：106

作者：

Du, Juan ^{[1
]}

Song, Peng ^{[2
]}

Fang, Lizhen ^{[1
]}

Wang, Tianxing ^{[1
]}

Wei, Zhongming ^{[3
]}

Li, Jingbo ^{[3
]}

Xia, Congxin ^{[1
]}

机构：

[1] Henan Normal Univ, Dept Phys, Xinxiang 453007, Henan, Peoples R China

[2] Nanjing Univ, Sch Phys, Nanjing 210093, Jiangsu, Peoples R China

[3] Chinese Acad Sci, Inst Semicond, Beijing 100083, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2018年 / 435卷

基金：

中国国家自然科学基金;

关键词：

PtX2; Monolayer; In-plane stiffness; Electronic structures; TRANSITION-METAL DICHALCOGENIDES; MOS2; PTSE2;

D O I：

10.1016/j.apsusc.2017.11.106

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：

Through hybrid functional calculations, we study the elastic, electronic and optical properties of the two-dimensional (2D) PtX2 (X = S, Se and Te) monolayer. The lattice constants increases and the band gap values decrease monotonously with increasing atomic number of chalcogenide elements. The tensile strain can reduce the band gaps and affect optical properties of 2D PtX2 monolayers. Also, the indirect band structures are kept under considered strain range. Our results show that about -3% of compressive strain can induce semiconductor-to-metal transition. Moreover, the in-plane stiffness are 81 N/m for PtS2, 64 N/m for PtSe2, and 40 N/m for PtTe2, which are smaller than that of 2D MoX2 monolayers. (c) 2017 Elsevier B.V. All rights reserved.

引用

页码：476 / 482

页数：7

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