@Article{CL.2023.208.579,
AUTHOR = {Y. Zhang, J. Guo, Y. W. Zhang, Q. Y. Zou, S. R. Zhang, Q. Lai},
TITLE = {First-principles calculation of electronic structure, chemical bonding and optical properties of β-AgBiS<sub>2</sub>},
JOURNAL = {Chalcogenide Letters},
VOLUME = {20},
YEAR = {2023},
NUMBER = {8},
PAGES = {579--586},
URL = {http://www.techscience.com/CL/v20n8/65247},
ISSN = {1584-8663},
ABSTRACT = {We investigated the structural, electronic, chemical bonding, and optical properties of 
β-AgBiS<sub>2</sub> 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-AgBiS<sub>2</sub> 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-AgBiS<sub>2</sub> is a 
promising material for solar photovoltaic conversion. },
DOI = {10.15251/CL.2023.208.579}
}