Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor

Ji Qi, Baojuan Dong, Zhe Zhang, Zhao Zhang, Yanna Chen, Qiang Zhang, Sergey Danilkin, Xi Chen, Jiaming He, Liangwei Fu, Xiaoming Jiang, Guozhi Chai, Satoshi Hiroi, Koji Ohara, Zongteng Zhang, Weijun Ren, Teng Yang, Jianshi Zhou, Sakata Osami, Jiaqing He, Dehong Yu (), Bing Li () and Zhidong Zhang
Additional contact information
Ji Qi: Institute of Metal Research, Chinese Academy of Sciences
Baojuan Dong: Institute of Metal Research, Chinese Academy of Sciences
Zhe Zhang: Institute of Metal Research, Chinese Academy of Sciences
Zhao Zhang: Institute of Metal Research, Chinese Academy of Sciences
Yanna Chen: National Institute for Materials Science (NIMS)
Qiang Zhang: Oak Ridge National Laboratory
Sergey Danilkin: Australian Nuclear Science and Technology Organisation
Xi Chen: University of Texas at Austin
Jiaming He: University of Texas at Austin
Liangwei Fu: Southern University of Science and Technology
Xiaoming Jiang: Chinese Academy of Sciences
Guozhi Chai: Lanzhou University
Satoshi Hiroi: National Institute for Materials Science (NIMS)
Koji Ohara: Japan Synchrotron Radiation Research Institute
Zongteng Zhang: Institute of Metal Research, Chinese Academy of Sciences
Weijun Ren: Institute of Metal Research, Chinese Academy of Sciences
Teng Yang: Institute of Metal Research, Chinese Academy of Sciences
Jianshi Zhou: University of Texas at Austin
Sakata Osami: National Institute for Materials Science (NIMS)
Jiaqing He: Southern University of Science and Technology
Dehong Yu: Australian Nuclear Science and Technology Organisation
Bing Li: Institute of Metal Research, Chinese Academy of Sciences
Zhidong Zhang: Institute of Metal Research, Chinese Academy of Sciences

Nature Communications, 2020, vol. 11, issue 1, 1-8

Abstract: Abstract A solid with larger sound speeds usually exhibits higher lattice thermal conductivity. Here, we report an exception that CuP2 has a quite large mean sound speed of 4155 m s−1, comparable to GaAs, but single crystals show very low lattice thermal conductivity of about 4 W m−1 K−1 at room temperature, one order of magnitude smaller than GaAs. To understand such a puzzling thermal transport behavior, we have thoroughly investigated the atomic structures and lattice dynamics by combining neutron scattering techniques with first-principles simulations. This compound crystallizes in a layered structure where Cu atoms forming dimers are sandwiched in between P atomic networks. In this work, we reveal that Cu atomic dimers vibrate as a rattling mode with frequency around 11 meV, which is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low lattice thermal conductivity.

Date: 2020
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DOI: 10.1038/s41467-020-19044-w

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