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Number mismatch between cations and anions as an indicator for low lattice thermal conductivity in chalcogenides
Deng, TT; Wei, TR; Huang, H; Song, QF; Zhao, KP; Qiu, PF; Yang, J; Chen, LD; Shi, X
2020-06-23
Source PublicationNPJ COMPUTATIONAL MATERIALS
Issue1
SubtypeArticle
AbstractThermal conductivity is one of the most fundamental properties of materials with the value being determined by nearly all-scale structural features and multiple physical processes. Rapidly judging material's thermal conductivity is extremely important but challenging for the applications. The material genome paradigm offers a revolutionary way to efficiently screen and discover materials with designed properties by using accessible indicators. But such a performance indicator for thermal conductivity is quite difficult to propose due to the existence of multiple mechanisms and processes, especially for the materials with complex structures such as chalcogenides. In this study, the number mismatch between cations and anions is proposed as a practical performance indicator for lattice thermal conductivity in complex copper and silver chalcogenides, which can be used to explain the observed experimental data and find new low thermal conductivity materials. Such a number mismatch brings about rich phenomena to affect thermal conductivity including the complication of the unit cell and the creation of chemical hierarchy, point defects, rattling modes and lone-pair electrons. It is expected that this rich-connotation performance indicator can be also extended to other complex materials to discover designed thermal conductivities.
DOI10.1038/s41524-020-00355-x
WOS KeywordTHERMOELECTRIC PROPERTIES ; CRYSTAL-STRUCTURE ; SUBSTITUTION ; CU12SB4S13 ; PERFORMANCE ; CU4SN7S16
Language英语
WOS Research AreaChemistry ; Materials Science
PublisherNATURE PUBLISHING GROUP
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/27960
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Deng, TT,Wei, TR,Huang, H,et al. Number mismatch between cations and anions as an indicator for low lattice thermal conductivity in chalcogenides[J]. NPJ COMPUTATIONAL MATERIALS,2020(1).
APA Deng, TT.,Wei, TR.,Huang, H.,Song, QF.,Zhao, KP.,...&Shi, X.(2020).Number mismatch between cations and anions as an indicator for low lattice thermal conductivity in chalcogenides.NPJ COMPUTATIONAL MATERIALS(1).
MLA Deng, TT,et al."Number mismatch between cations and anions as an indicator for low lattice thermal conductivity in chalcogenides".NPJ COMPUTATIONAL MATERIALS .1(2020).
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