Anisotropic Chalcogenide Perovskite CaZrS3: A Promising Thermoelectric Material

• Published in: Journal of physical chemistry. C Vol. 126; no. 28; pp. 11751 - 11760
• Main Authors: Song, Xiefei, Shai, Xuxia, Deng, Shukang, Wang, Jinsong, Li, Jie, Ma, Xinru, Li, Xiaorui, Wei, Tingting, Ren, Weina, Gao, Lei, Fu, Yunchang, Wang, Hua, Zeng, Chunhua
• Format: Journal Article
• Language: English
• Published: American Chemical Society 21.07.2022
• Subjects: C: Physical Properties of Materials and Interfaces
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.2c02286

Chalcogenide perovskite materials have received extensive attention in the field of thermoelectrics (TEs) due to their inherent large Seebeck coefficient and ultra-low thermal conductivity. Herein, we demonstrate that the orthorhombic CaZrS3 perovskite is a promising TE material by using first-principles calculations combined with the semiclassical Boltzmann transport theory. The anisotropic property has been observed clearly on the electronic properties and TE performances of CaZrS3 along a, b, and c directions. The orthorhombic CaZrS3 shows excellent thermal stability, which leads to superior performance of electric and thermal conductivities simultaneously; thus it possesses outstanding power factor and ultra-low thermal conductivity and yields impressive ZT values of n-4.06 and p-2.62. This study provides a guideline for chemical doping and provides inspiration for the promotion of related experimental investigations.