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; Zhidong Zhang

doi:10.1038/s41467-020-19044-w

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 HeDehong Yu, Bing Li, Zhidong Zhang

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34 Scopus citations

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.

Original language	English
Article number	5197
Journal	Nature Communications
Volume	11
Issue number	1
DOIs	https://doi.org/10.1038/s41467-020-19044-w
State	Published - Dec 1 2020
Externally published	Yes

Funding

This work was supported by the National Natural Science Foundation of China (Grant nos. 11934007 and 11804346), the Key Research Program of Frontier Sciences, Chinese Academy of Sciences (Grant no. ZDBS-LY-JSC002), and the Liaoning Revitalization Talents Program (Grant no. XLYC1807122). J.S.Z. was supported by an NSF grant (MRSEC DMR-1720595). We acknowledge beam time awarded by ANSTO (Proposal no. P7373), ORNL (Proposal no. IPTS-21435.1), and SPring-8 (Proposal no. 2019A1249). A portion of this research used resources at Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. We thank Dr. Richard Mole for the help on the onsite data reduction and crystal alignment at Pelican as well as Dr. Guochu Deng for pre-aligning the crystal at the Joey Neutron Laue Camera.

Funders	Funder number
Key Research Program of Frontier Sciences
National Science Foundation	MRSEC DMR-1720595
Directorate for Mathematical and Physical Sciences	1720595
National Natural Science Foundation of China	11804346
Chinese Academy of Sciences	ZDBS-LY-JSC002
National Natural Science Foundation of China-Yunnan Joint Fund	11934007
Program for Liaoning Innovative Talents in University	XLYC1807122

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Qi, J., Dong, B., Zhang, Z., Zhang, Z., Chen, Y., Zhang, Q., Danilkin, S., Chen, X., He, J., Fu, L., Jiang, X., Chai, G., Hiroi, S., Ohara, K., Zhang, Z., Ren, W., Yang, T., Zhou, J., Osami, S., ... Zhang, Z. (2020). Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor. Nature Communications, 11(1), Article 5197. https://doi.org/10.1038/s41467-020-19044-w

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title = "Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor",

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.",

author = "Ji Qi and Baojuan Dong and Zhe Zhang and Zhao Zhang and Yanna Chen and Qiang Zhang and Sergey Danilkin and Xi Chen and Jiaming He and Liangwei Fu and Xiaoming Jiang and Guozhi Chai and Satoshi Hiroi and Koji Ohara and Zongteng Zhang and Weijun Ren and Teng Yang and Jianshi Zhou and Sakata Osami and Jiaqing He and Dehong Yu and Bing Li and Zhidong Zhang",

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Qi, J, Dong, B, Zhang, Z, Zhang, Z, Chen, Y, Zhang, Q, Danilkin, S, Chen, X, He, J, Fu, L, Jiang, X, Chai, G, Hiroi, S, Ohara, K, Zhang, Z, Ren, W, Yang, T, Zhou, J, Osami, S, He, J, Yu, D, Li, B & Zhang, Z 2020, 'Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor', Nature Communications, vol. 11, no. 1, 5197. https://doi.org/10.1038/s41467-020-19044-w

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AU - Qi, Ji

AU - Dong, Baojuan

AU - Zhang, Zhe

AU - Zhang, Zhao

AU - Chen, Yanna

AU - Zhang, Qiang

AU - Danilkin, Sergey

AU - Chen, Xi

AU - He, Jiaming

AU - Fu, Liangwei

AU - Jiang, Xiaoming

AU - Chai, Guozhi

AU - Hiroi, Satoshi

AU - Ohara, Koji

AU - Zhang, Zongteng

AU - Ren, Weijun

AU - Yang, Teng

AU - Zhou, Jianshi

AU - Osami, Sakata

AU - He, Jiaqing

AU - Yu, Dehong

AU - Li, Bing

AU - Zhang, Zhidong

PY - 2020/12/1

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N2 - 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.

AB - 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.

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

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