Anisotropic Chalcogenide Perovskite CaZrS<sub>3</sub>: A Promising Thermoelectric Material
Xiefei Song, Xuxia Shai, Shukang Deng, Jinsong Wang, Jie Li, Xinru Ma, Xiaorui Li, Tingting Wei, Weina Ren, Lei Gao, Yunchang Fu, Hua Wang, Chunhua Zeng
Abstract
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.