TY - JOUR
T1 - Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening
AU - Xi, Lili
AU - Pan, Shanshan
AU - Li, Xin
AU - Xu, Yonglin
AU - Ni, Jianyue
AU - Sun, Xin
AU - Yang, Jiong
AU - Luo, Jun
AU - Xi, Jinyang
AU - Zhu, Wenhao
AU - Li, Xinran
AU - Jiang, Di
AU - Dronskowski, Richard
AU - Shi, Xun
AU - Snyder, G. Jeffrey
AU - Zhang, Wenqing
N1 - Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/8/29
Y1 - 2018/8/29
N2 - 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, an HTP effort has been carried out for thermoelectric chalcogenides with diamond-like structures on the newly established Materials Informatics Platform (MIP). Specifically, the relaxation time is evaluated by a reliable yet efficient method, which greatly improves the accuracy of HTP electrical transport calculations. The results show that all the compounds may have power factors over 10 μW/cm·K2 if fully optimized. A new series of diamond-like chalcogenides with an atomic ratio of 1:2:4 possess relatively higher electrical transport properties among all the compounds investigated. One particular compound, CdIn2Te4, and its variations have been verified experimentally with a peak ZT over 1.0. Further analysis reveals the existence of general conductive networks and the similar Pisarenko relations under the same anion sublattice, and the transport distribution function is found to be a good indicator for the power factors for the compounds investigated. This work demonstrates a successful case study in HTP material screening.
AB - 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, an HTP effort has been carried out for thermoelectric chalcogenides with diamond-like structures on the newly established Materials Informatics Platform (MIP). Specifically, the relaxation time is evaluated by a reliable yet efficient method, which greatly improves the accuracy of HTP electrical transport calculations. The results show that all the compounds may have power factors over 10 μW/cm·K2 if fully optimized. A new series of diamond-like chalcogenides with an atomic ratio of 1:2:4 possess relatively higher electrical transport properties among all the compounds investigated. One particular compound, CdIn2Te4, and its variations have been verified experimentally with a peak ZT over 1.0. Further analysis reveals the existence of general conductive networks and the similar Pisarenko relations under the same anion sublattice, and the transport distribution function is found to be a good indicator for the power factors for the compounds investigated. This work demonstrates a successful case study in HTP material screening.
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U2 - 10.1021/jacs.8b04704
DO - 10.1021/jacs.8b04704
M3 - Article
C2 - 30086638
AN - SCOPUS:85052484557
VL - 140
SP - 10785
EP - 10793
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 34
ER -