Y. Zhang, J. Guo, Y. Zhang, Q. Y. Y. W., S. R. Zhang, Q. Lai
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First-principles calculation of electronic structure, chemical bonding and optical properties of β-AgBiS2
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
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.
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