KMS Chongqing Institute of Green and Intelligent Technology, CAS
| Lattice Thermal Transport in the Homogeneous Cage-Like Compounds Cu3VSe4 and Cu3NbSe4: Interplay between Phonon-Phase Space, Anharmonicity, and Atomic Mass | |
Yang, Dingfeng1 ; Yang, Junzhu1; Quan, Xuejun1; Zhang, Bin2; Wang, Guoyu3 ; Lu, Xu4; Zhou, Xiaoyuan4
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| 2021-11-08 | |
| 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 . |
| 关键词 | cage-like compounds phonon-phase space Gruneisen parameters third-order force constant lattice thermal conductivity |
| DOI | 10.1002/cphc.202100516 |
| 发表期刊 | CHEMPHYSCHEM
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| ISSN | 1439-4235 |
| 页码 | 7 |
| 通讯作者 | Yang, Dingfeng(yangxunscience@cqut.edu.cn) ; Quan, Xuejun(hengjunq@cqut.edu.cn) ; Zhang, Bin(welon5337@126.com) |
| 收录类别 | SCI |
| WOS记录号 | WOS:000715378800001 |
| 语种 | 英语 |
