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
收藏
页码：579 / 586
页数：8
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