Open Access

ARTICLE

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

Y. Zhang^a, J. Guo^a, Y. W. Zhang^a, Q. Y. Zou^a,b,c,*, S. R. Zhang^d,*, Q. Lai^e

a College of Chemistry and Materials Engineering, Huaihua University, Huaihua 418008, China
b Key Laboratory of Research and Utilization of Ethnomedicinal Plant Resources of Hunan Province, Huaihua University, Huaihua 418008, China
c Key Laboratory of Hunan Higher Education for Western Hunan Medicinal Plant and Ethnobotany, Huaihua University，Huaihua 418008, China
d School of Physics, Electronics and Intelligent Manufacturing, Huaihua University, Huaihua 418008, China
e College of Vanadium & Titanium, Panzhihua University, Panzhihua 617000, China

* Corresponding Author:

Chalcogenide Letters 2023, 20(8), 579-586. https://doi.org/10.15251/CL.2023.208.579

Received 08 May 2023; Accepted 10 August 2023;

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.

---

Keywords

---