Y. Zhanga, J. Guoa, Y. W. Zhanga, Q. Y. Zoua,b,c,*, S. R. Zhangd,*, Q. Laie
Chalcogenide Letters, Vol.20, No.8, pp. 579-586, 2023, DOI:10.15251/CL.2023.208.579
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. More >