标题：Computational insight into the effect of monovalent cations on the electronic, optical, and lattice dynamic properties of XInSe2(X = Cu, Ag, Li)
作者：Li, Yanlu ;Fan, Weiliu ;Sun, Honggang ;Cheng, Xiufeng ;Li, Pan ;Zhao, Xian
作者机构：[Li, Yanlu ;Sun, Honggang ;Cheng, Xiufeng ;Li, Pan ;Zhao, Xian ] State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;[ 更多
来源：Journal of Applied Physics
摘要：Interactions between monovalent cations and anions are common in ternary AIBIIIC2VIchalcopyrite crystals, and are known to significantly influence their electronic behaviors. Density functional theory was used to investigate the effect of monovalent cations on the electronic, optical, and lattice dynamic properties of XInSe2(X = Cu, Ag, Li) compounds. It follows that the electronic configurations of X ions, as well as the interactions between X ions and InSe4groups, are responsible for the different electronic and optical properties of XInSe2. The special lattice dynamic properties of LiInSe2are mainly related to the smaller cationic masses of Li cations, whereas the high ionicity of Li-Se bonds leads to the anomalistic declines of the A1and A2modes and the greater LO/TO splitting of the upper phonon polar modes. © 2011 American Institute of Physics.