标题：Effect of cation ordering on the electronic and lattice dynamic properties of Ag2CdGeS4polytypes: First-principle calculation
作者：Wei, Lei ;Fan, Weiliu ;Li, Yanlu ;Zhao, Xian ;Yang, Lei
作者机构：[Wei, Lei ;Zhao, Xian ;Yang, Lei ] State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;[Li, Yanlu ] Department of Phys 更多
来源：Journal of Solid State Chemistry
摘要：The electronic and lattice dynamic properties of I2-II-IV- VI4quaternary diamond-like semiconductors have a tight connection with their application in the area of solar cell absorption, thermoelectric conversion and so on. Structural configuration of these compounds is focused in present study, although previous researches always pay close attention to compositional modulation. In this paper, Ag2CdGeS4polytypes (two types of Pna21, one type of Pmn21) have chosen as the representation to establish the relationship between cation ordering and physiochemical properties based on first-principle theory. The results show that cation arrangement practically affects their electronic and lattice dynamic properties such as bonding strength, band structure as well as their infrared spectrum. Due to different cation arrangement, two types (named model S and model P) of the same space group Pna21demonstrate different properties. For both model P and Pmn21of different space group, their related properties are alike because of similar cation arrangement. With the resulting cationic Born effective charges, the origin of the difference in electronic properties for three types of Ag2CdGeS4can be reasonably explained from the viewpoint of vibrational polarization. © 2013 Elsevier Inc. All rights reserved.