Potential thermoelectric material Sr2TiMoO6 from ab initio calculations

2018 International Conference on Advanced Materials, Intelligent Manufacturing and Automation

材料科学;机械制造;运输工程

Qiang, Fan^1 ; Hui, Yang Jian^1

School of Physics and Electronic Engineering, Leshan Normal University, Leshan, Sichuan

614004, China^1

关键词: Ab initio calculations;    Boltzmann transport theory;    Double perovskites;    Electronic conductivity;    Spin-down electrons;    Thermo-Electric materials;    Thermoelectric devices;    Thermoelectric properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/382/2/022024/pdf
DOI  :  10.1088/1757-899X/382/2/022024

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The thermoelectric properties of double perovskite Sr2TiMoO6 have been systematically proposed by using semi-classic Boltzmann transport theory based on the electronic structure from first principle. The transport properties for the spin-up and spin-down electrons of double perovskite Sr2TiMoO6 compounds have been demonstrated. The metallic spin-up channel results in considerable electronic conductivity. For the big band gap, there are small electronic conductivity and zero Seebeck coefficients at low temperatures for semiconducting spin-down channel. The optimal ZT values at 900 K reach to 1.28 and 1.35 for p-type doping and n-type doping, respectively. Considering the ZT value is sizable, double perovskite Sr2TiMoO6 is a potential candidate in thermoelectric device.