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Band‐Edge Electronic Structure of β‐In 2 S 3 : The Role of s or p Orbitals of Atoms at Different Lattice Positions
Author(s) -
Zhao Zongyan,
Cao Yuechan,
Yi Juan,
He Xijia,
Ma Chenshuo,
Qiu Jianbei
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100968
Subject(s) - electronic structure , band gap , electronic band structure , atomic orbital , indium , density functional theory , absorption edge , lattice (music) , crystal structure , semiconductor , chemistry , anisotropy , condensed matter physics , materials science , crystallography , molecular physics , atomic physics , computational chemistry , optoelectronics , physics , optics , electron , quantum mechanics , acoustics
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.