title: Band-edge electronic structure of β-In2S3: the role of s or p orbitals of atoms at different lattice positions.
abstract: As a promising solar-energy material, the electronic structure and optical properties of Beta phase indium sulfide (β-In(2)S(3)) are still not thoroughly understood. This paper devotes to solve these issues using density functional theory calculations. β-In(2)S(3) is found to be an indirect band gap semiconductor. The roles of its atoms at different lattice positions are not exactly identical because of the unique crystal structure. Additonally, a significant phenomenon of optical anisotropy was observed near the absorption edge. Owing to the low coordination numbers of the In3 and S2 atoms, the corresponding In3-5s states and S2-3p states are crucial for the composition of the band-edge electronic structure, leading to special optical properties and excellent optoelectronic performances.
authors.affiliation: School of Materials Science and Engineering, Kunming University of Science and Technology, Key Laboratory of Advanced Materials of Yunnan Province, Kunming, China. zzy@kmust.edu.cn
authors.forename: Zongyan
authors.initials: Z
authors.lastname: Zhao
authors.forename: Yuechan
authors.initials: Y
authors.lastname: Cao
authors.forename: Juan
authors.initials: J
authors.lastname: Yi
authors.forename: Xijia
authors.initials: X
authors.lastname: He
authors.forename: Chenshuo
authors.initials: C
authors.lastname: Ma
authors.forename: Jianbei
authors.initials: J
authors.lastname: Qiu