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

IF 1.2 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Chalcogenide Letters Pub Date : 2023-08-01 DOI:10.15251/cl.2023.208.579

Y. Zhang, J. Guo, Y. Zhang, Q. Y. Y. W., S. R. Zhang, Q. Lai

引用次数: 0

Abstract

We investigated the structural, electronic, chemical bonding, and optical properties of β-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 β-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 β-AgBiS2 is a promising material for solar photovoltaic conversion

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β-AgBiS2的电子结构、化学键和光学性质的第一性原理计算

利用PBE泛函和HSE泛函，研究了β-AgBiS2晶体的结构、电子、化学键和光学性质。两种方法获得的电子能带结构表明，β-AgBiS2是一种间接带隙半导体，带隙分别为0.571 eV和1.025 eV。电子密度差和Mulliken重叠分布表明Ag-S键和Bi-S键都是离子键。计算的光吸收光谱证明了β-AgBiS2是一种很有前途的太阳能光伏转换材料

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chalcogenide Letters MATERIALS SCIENCE, MULTIDISCIPLINARY-PHYSICS, APPLIED

CiteScore

1.80

自引率

20.00%

发文量

审稿时长

1 months

期刊介绍： Chalcogenide Letters (CHL) has the aim to publish rapidly papers in chalcogenide field of research and appears with twelve issues per year. The journal is open to letters, short communications and breakings news inserted as Short Notes, in the field of chalcogenide materials either amorphous or crystalline. Short papers in structure, properties and applications, as well as those covering special properties in nano-structured chalcogenides are admitted.