Prediction of high thermoelectric performance in the lowdimensional metal halide Cs_(3)Cu_(2)I_(5)

作     者：Young-Kwang Jung In Taek Han Yong Churl Kim Aron Walsh 

作者机构：Department of Materials Science and EngineeringYonsei UniversitySeoulSouth Korea Samsung Advanced Institute of Technology(SAIT)Samsung Electronics Materials Research ComplexYoungtongSuwonSouth Korea Department of MaterialsImperial College LondonLondonUK 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2021年第7卷第1期

页      面：476-481页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：We thank J.M.Skelton and A.M.Ganose for useful discussions on phonon and electron transport.Via our membership of the UK’s HEC Materials Chemistry Consortium,which is funded by EPSRC(EP/L000202) this work used the ARCHER UK National Supercomputing Service(http://www.archer.ac.uk).This work was supported by a National Research Foundation of Korea(NRF)grant funded by the Korean government(MSIT)(No.2018R1C1B6008728) This research was partially supported by the Graduate School of YONSEI University Research Scholarship Grants in 2019 

主　　题：theory phonon crystal 

摘      要：Metal halides have emerged as a new generation of semiconductors with applications ranging from solar cells to chemical *** assess the thermoelectric potential of Cs_(3)Cu_(2)I_(5),which has a crystal structure formed of zero-dimensional[Cu_(2)I_(5)]3−anionic clusters that are separated by Cs+counter *** find the compound exhibits the characteristics of a phonon-glass electroncrystal with a large imbalance in the conduction of heat and electrons predicted from first-principles transport *** anharmonic phonon–phonon scattering results in short-lived acoustic vibrations and an ultra-low lattice thermal conductivity(10 cm^(2)V^(−1)s^(−1)).For an n-type crystal at 600 K,a thermoelectric figure-of-merit ZT of 2.6 is found to be accessible,which for a cold source of 300 K corresponds to a thermodynamic heat-to-electricity conversion efficiency of 15%.