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Dr. Zongyan Zhao, Yuechan Cao, Juan Yi, Xijia He, Chenshuo Ma and Prof. Dr. Jianbei Qiu Band-Edge Electronic Structure of β-In2S3: The Role of s or p Orbitals of Atoms at Different Lattice Positions ChemPhysChem 13

Article first published online: 14 MAR 2012 | DOI: 10.1002/cphc.201100968

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Role of s or p orbitals: Based on density functional theory calculations, the role of the s or p orbitals of atoms at different lattice positions is expounded. Owing to the low coordination numbers of the In3 and S2 atoms, the corresponding In3-5s and S2-3p states are crucial for the composition of the band-edge electronic structure (see picture), leading to special optical properties and excellent optoelectronic performances.

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