학술논문
First-principles calculation of electronic structure, chemical bonding and optical properties of β-AgBiS2 .
Document Type
Article
Author
Source
Subject
*CHEMICAL bonds
*OPTICAL properties
*ELECTRONIC band structure
*CRYSTAL optics
*IONIC bonds
*BAND gaps
*ELECTRONIC structure
*
*
*
*
*
*
Language
ISSN
1841-4834
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. [ABSTRACT FROM AUTHOR]