Condensed Matter Physics Commons^™

Entropy-Driven Structural Transition From Tetragonal To Cubic Phase: High Thermoelectric Performance Of Cucdinse3 Compound, Tingting Luo, Yihao Hu, Shi Liu, Fanjie Xia, Junhao Qiu, Haoyang Peng, Keke Liu, Quansheng Guo, Xingzhong Li, Dongwang Yang, Xianli Su, Jinsong Wu, Xinfeng Tang

Nebraska Center for Materials and Nanoscience: Faculty Publications

Cu based chalcopyrite is an important class of thermoelectric materials with excellent electronic properties, however, the thermal conductivity is relatively high due to the simple tetragonal structure with highly ordered configuration on cation sites, limiting the thermoelectric performance. Herein, we realize that the modulation of entropy via alloying CdSe achieves the structural transition from tetragonal structure with ordered configuration on cations sites in CuInSe₂ compound to cubic CuCdInSe₃. CuCdInSe₃ crystallizes in a zinc blende (ZnS) structure where Cu, Cd and In cations randomly occupy the Zn site with the occupancy fraction 1/3. This entropy driven order-disorder …