材料科学
热电效应
热导率
热电材料
电阻率和电导率
吞吐量
冶金
复合材料
热力学
电气工程
物理
计算机科学
电信
无线
工程类
作者
Yan Cao,Shengnan Dai,Xiangdong Wang,Tian‐Ran Wei,Jiong Yang,Lili Xi,Zhenqian Pang,Guofu Tan
摘要
Chalcogenide perovskites, renowned for their low lattice thermal conductivity, have emerged as promising candidates for thermoelectric applications. Hence, we leveraged first-principles high-throughput calculations to investigate the electrical and thermal transport properties, as well as the ductility, of the chalcogenide perovskites ABX3 (X = S, Se, Te). Candidates with 30 combinations were initially screened by bandgap screening (Eg > 0.1 eV), stability assessment (Born–Huang criterion), and ductility evaluation (Pugh's ratio: G/K < 0.571, the ratio of shear modulus G to bulk modulus K) from the MatHub-3d database (176 ABX3 crystal structures, 32 kinds of space groups, and number of atoms Natom < 40). Intriguingly, weaker chemical bonding between the A and X site atom pairs gives rise to a higher ductility in the screened quasi-ductile perovskites. Furthermore, it should be noted that the low phonon group velocities confirmed the low lattice thermal conductivity of the materials. In consequence, the identification of quasi-ductile thermoelectrics, characterized by six n-type and six p-type candidates with ZT > 0.3 at 300 K, stands as the most promising candidates for application in thermoelectrics.
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