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Lattice Thermal Transport in the Homogeneous Cage-Like Compounds Cu3VSe4 and Cu3NbSe4: Interplay between Phonon-Phase Space, Anharmonicity, and Atomic Mass

文献类型：期刊论文

作者Yang, Dingfeng1; Yang, Junzhu1; Quan, Xuejun1; Zhang, Bin2; Wang, Guoyu3; Lu, Xu4; Zhou, Xiaoyuan4
刊名CHEMPHYSCHEM
出版日期2021-11-08
页码7
关键词cage-like compounds phonon-phase space Gruneisen parameters third-order force constant lattice thermal conductivity
ISSN号1439-4235
DOI10.1002/cphc.202100516
通讯作者Yang, Dingfeng(yangxunscience@cqut.edu.cn) ; Quan, Xuejun(hengjunq@cqut.edu.cn) ; Zhang, Bin(welon5337@126.com)
英文摘要Understanding the correlation between crystal structure and thermal conductivity in semiconductors is very important for designing heat-transport-related devices, such as high-performance thermoelectric materials and heat dissipation in micro-nano-scale devices. In this work, the lattice thermal conductivity (kappa L ) of the cage-like compounds Cu3VSe4 and Cu3NbSe4 was investigated by experimental measurements and first-principles calculations. The experimental kappa L of Cu3NbSe4 is approximately 25 % lower than that of Cu3VSe4 at 300 K. The relevant important physical parameters, including the sound velocity, heat capacity, weighted phonon phase space (W), and third-order force constants along with atomic mass were theoretically analyzed. It is found that W is the dominant parameter in determining the kappa L , and the other factors only play a minor role. The physical origin is the relatively "soft" lattice of Cu3NbSe4 with heavier atomic mass. This research provides deep insight into the correlation between the thermal conductivity and crystal structure and paves the way for discovering high-performance thermal management device and thermoelectric materials with intrinsically low kappa L .
资助项目Basic and Frontier Research Project of Chongqing Science and Technology Commission[cstc2019jcyj-msxmX0187] ; Project of Scientific and Technological Research Program of Chongqing Municipal Education Commission[KJQN201801135] ; Scientific Research Foundation of Chongqing University of Technology[0115180633]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000715378800001
出版者WILEY-V C H VERLAG GMBH
源URL[http://119.78.100.138/handle/2HOD01W0/14422]  
专题中国科学院重庆绿色智能技术研究院
通讯作者Yang, Dingfeng; Quan, Xuejun; Zhang, Bin
作者单位1.Chongqing Univ Technol, Coll Chem & Chem Engn, Chongqing 400054, Peoples R China
2.Chongqing Univ, Analyt & Testing Ctr, Chongqing 401331, Peoples R China
3.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, Peoples R China
4.Chongqing Univ, Coll Phys, Chongqing 401331, Peoples R China
推荐引用方式
GB/T 7714		 Yang, Dingfeng,Yang, Junzhu,Quan, Xuejun,et al. Lattice Thermal Transport in the Homogeneous Cage-Like Compounds Cu3VSe4 and Cu3NbSe4: Interplay between Phonon-Phase Space, Anharmonicity, and Atomic Mass[J]. CHEMPHYSCHEM,2021:7.
APA Yang, Dingfeng.,Yang, Junzhu.,Quan, Xuejun.,Zhang, Bin.,Wang, Guoyu.,...&Zhou, Xiaoyuan.(2021).Lattice Thermal Transport in the Homogeneous Cage-Like Compounds Cu3VSe4 and Cu3NbSe4: Interplay between Phonon-Phase Space, Anharmonicity, and Atomic Mass.CHEMPHYSCHEM,7.
MLA Yang, Dingfeng,et al."Lattice Thermal Transport in the Homogeneous Cage-Like Compounds Cu3VSe4 and Cu3NbSe4: Interplay between Phonon-Phase Space, Anharmonicity, and Atomic Mass".CHEMPHYSCHEM (2021):7.

入库方式： OAI收割

来源：重庆绿色智能技术研究院

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