A first-principles study on the origin of magnetism induced by intrinsic defects in monolayer SnS2

被引：33

作者：

Sun, Lili ^{[1
]}

Zhou, Wei ^{[1
]}

Liu, Yanyu ^{[1
]}

Lu, Yilin ^{[1
]}

Liang, Yinghua ^{[2
]}

Wu, Ping ^{[1
]}

机构：

[1] Tianjin Univ, Fac Sci, Dept Appl Phys, Tianjin Key Lab Low Dimens Mat Phys & Preparing T, Tianjin 300072, Peoples R China

[2] North China Univ Sci & Technol, Coll Chem Engn, Tangshan 063009, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2017年 / 126卷

基金：

中国国家自然科学基金;

关键词：

Intrinsic defects; Monolayer SnS2; Density functional theory; Electronic properties; Magnetic properties; ELECTRONIC-STRUCTURES; PERFORMANCE; DIMENSIONALITY; NANOSHEETS; STABILITY; ALGORITHM; MOS2;

D O I：

10.1016/j.commatsci.2016.09.019

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The effect of intrinsic defects on the structural, electronic and magnetic properties of monolayer SnS2 has been studied using density functional theory. Among the possible intrinsic defects, S vacancy is the most energetically favorable intrinsic defect under the Sn-rich condition, while S-on-Sn anti-site defect is most likely to form under the S-rich condition. Besides, S-on-Sn anti-site defect can realize p-type semiconductor behavior. Additionally, Sn vacancy, Sn-on-S anti-site and S adsorption on the top of S atom from the upper triple layer defects can induce magnetism, which originates mainly from the nearest-neighbor S atoms close to the Sn vacancy, Sn substitutional atom and S adatom, respectively. Moreover, the room temperature ferromagnetism is possible to be realized in monolayer SnS2 with S adsorption on the top of S atom from the upper triple layer defects. These predictions give a new path to explore monolayer SnS2-based magnetic nanomaterials. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：52 / 58

页数：7

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