Strain-driven anisotropic AgI-S chains and semiconductor-to-metal transition in monoclinic Ag2S

被引：0

作者：

Qiu, Shuang ^{[1
]}

Du, Chunyan ^{[1
,2
]}

Ji, Hanyang ^{[1
]}

Liu, Xiaojie ^{[1
,3
]}

机构：

[1] Northeast Normal Univ, Ctr Quantum Sci, Sch Phys, Changchun 130117, Peoples R China

[2] Shenyang Inst Engn, Shenyang 110136, Peoples R China

[3] Northeast Normal Univ, Ctr Adv Optoelect Funct Mat Res, Key Lab UV Light Emitting Mat & Technol, Minist Educ, Changchun 130024, Peoples R China

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2022年 / 169卷

关键词：

First -principles calculations; Monoclinic Ag 2 S; Uniaxial strain; Band gap;

D O I：

10.1016/j.jpcs.2022.110879

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The effect of uniaxial strain on structural and electronic properties of alpha-Ag2S are investigated by using firstprinciples calculations. It is found that Ag-S bonds in alpha-Ag2S are anisotropic in the absence of strain, e.g., longer AgI-S bonds and shorter AgII-S bonds. However, the uniaxial strain causes AgI-S bonds to change from isotropy to anisotropy due to weak AgI-S bond strength, which would affect the electronic properties of alpha-Ag2S. Interestingly, a semiconductor-to-metal transition is found when the compressive strain is close to 20% along a or c axis. The overlap between orbitals of AgI, AgII and S atoms makes bonding states (valence band) and antibonding states (conduction band) close to each other and even produces band crossings, causing a transition from semiconductor to metal under compressive strain. These findings imply that strain is a good strategy for tuning electronic properties of alpha-Ag2S.

引用

页数：6

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