The MatHub-3d first-principles repository and the applications on thermoelectrics  

作　　者：Lu Liu Mingjia Yao Yuxiang Wang Yeqing Jin Jialin Ji Huifang Luo Yan Cao Yifei Xiong Ye Sheng Xin Li Di Qiu Lili Xi Jinyang Xi Wenqing Zhang Lidong Chen Jiong Yang 

机构地区：[1]Materials Genome Institute,Shanghai University,Shanghai,China [2]Suzhou Laboratory,Suzhou,Jiangsu,China [3]College of Biological,Chemical Sciences and Engineering,Jiaxing University,Jiaxing,Zhejiang,China [4]College of Civil Engineering and Architecture,Zhejiang University,Hangzhou,Zhejiang,China [5]Smart Materials for Architecture Research Lab,Innovation Center of Yangtze River Delta,Zhejiang University,Jiaxing,Zhejiang,China [6]State Key Laboratory of High Performance Ceramics and Superfine Microstructure,Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai,China [7]Center of Materials Science and Optopelectronics Engineering,University of Chinese Academy of Sciences,Beijing,China [8]Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,Guangdong,China [9]Zhejiang Laboratory,Hangzhou,Zhejiang,China

出　　处：《Materials Genome Engineering Advances》2024年第1期1-20,共20页材料基因工程前沿（英文）

基　　金：supported by the National Key Research and Development Program of China(2021YFB3502200,2018YFB0703600,and 2019YFA0704901);the National Natural Science Foundation of China(52172216,92163212,and 12174242);the Key Research Project of Zhejiang Laboratory(2021PE0AC02);Zhang W also acknowledges the support from Guangdong Innovation Research Team Project(2017ZT07C062);Guangdong Provincial Key-Lab program(2019B030301001);Shenzhen Municipal Key-Lab program(ZDSYS20190902092905285).

摘　　要：Following the Materials Genome Initiative project,materials research has embarked a new research paradigm centered around material repositories,significantly accelerating the discovery of novel materials,such as thermoelectrics.Thermoelectric materials,capable of directly converting heat into electricity,are garnering increasing attention in applications like waste heat recovery and refrigeration.To facilitate research in this emerging paradigm,we have established the Materials Hub with Three-Dimensional Structures(MatHub-3d)repository,which serves as the foundation for high-throughput(HTP)calculations,property analysis,and the design of thermoelectric materials.In this review,we summarize recent advancements in thermoelectric materials powered by the MatHub-3d,specifically HTP calculations of transport properties and material design on key factors.For HTP calculations,we develop the electrical transport package for HTP purpose,and utilize it for materials screening.In some works,we investigate the relationship between transport properties and chemical bonds for particular types of thermoelectric compounds based on HTP results,enhancing the fundamental understanding about interested compounds.In our work associated with material design,we primarily utilize key factors beyond transport properties to further expedite materials screening and speedily identify specific materials for further theoretical/experimental analyses.Finally,we discuss the future developments of the MatHub-3d and the evolving directions of database-driven thermoelectric research.

关 键 词：HIGH-THROUGHPUT CALCULATIONS KEY factors material design MatHub-3d THERMOELECTRICS 

分 类 号：TB34[一般工业技术—材料科学与工程]