Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

• DOI: 10.1021/jacs.8b04704
• Publication Date: 2018-08-08T05:10:30Z
• Authors: Lili Xi; Shanshan Pan; Xin Li; Yonglin Xu; Jianyue Ni; Xin Sun; Jiong Yang; Jun Luo; Jinyang Xi; Wenhao Zhu; Xinran Li; Di Jiang; Richard Dronskowski; Xun Shi; G. Jeffrey Snyder; Wenqing Zhang
• Keywords: 02 engineering and technology; 0210 nano-technology

High-throughput (HTP) material design is an emerging field and has been proved to be powerful in the prediction of novel functional materials. In this work, HTP effort carried out for thermoelectric chalcogenides with diamond-like structures on newly established Materials Informatics Platform (MIP). Specifically, relaxation time evaluated by a reliable yet efficient method, which greatly improves accuracy electrical transport calculations. The results show that all compounds may have power factors over 10 μW/cm·K2 if fully optimized. A new series atomic ratio 1:2:4 possess relatively higher properties among investigated. One particular compound, CdIn2Te4, its variations verified experimentally peak ZT 1.0. Further analysis reveals existence general conductive networks similar Pisarenko relations under same anion sublattice, distribution function found good indicator This work demonstrates successful case study screening.