Anisotropic Chalcogenide Perovskite CaZrS3: 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,* and Chunhua Zeng*

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.