First-principles calculation of electronic structure, chemical bonding and optical properties of β-AgBiS2

被引：2

作者：

Zhang, Y. ^{[1
]}

Guo, J. ^{[1
]}

Zhang, Y. W. ^{[1
]}

Zou, Q. Y. ^{[1
,2
,3
]}

Zhang, S. R. ^{[4
]}

Lai, Q. ^{[5
]}

机构：

[1] Huaihua Univ, Coll Chem & Mat Engn, Huaihua 418008, Peoples R China

[2] Huaihua Univ, Key Lab Res & Utilizat Ethnomedicinal Plant Resour, Huaihua 418008, Peoples R China

[3] Huaihua Univ, Key Lab Hunan Higher Educ Western Hunan Med Plant, Huaihua 418008, Peoples R China

[4] Huaihua Univ, Sch Phys Elect & Intelligent Mfg, Huaihua 418008, Peoples R China

[5] Panzhihua Univ, Coll Vanadium & Titanium, Panzhihua 617000, Peoples R China

来源：

CHALCOGENIDE LETTERS | 2023年 / 20卷 / 08期

关键词：

AgBiS2; First-principles; HSE06; Electronic structure; Optical properties; AGBIS2;

D O I：

10.15251/CL.2023.208.579

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigated the structural, electronic, chemical bonding, and optical properties of beta-AgBiS2 crystal by using the Perdew-Burke-Ernzerhof (PBE) functional and the hybrid functional Heyd Scuseria Ernzerhof (HSE) within the DFT formalism. The electronic band structures obtained by both methods indicate that beta-AgBiS2 is an indirect band gap semiconductor with band gap of 0.571 and 1.025 eV, respectively. The electron density difference and Mulliken overlap population show that the Ag-S bonds and Bi-S bonds are both ionic bonds. The calculated optical absorption spectrum prove that beta-AgBiS2 is a promising material for solar photovoltaic conversion.

引用

页码：579 / 586

页数：8

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