https://doi.org/10.1140/epjb/s10051-022-00375-0
Regular Article - Solid State and Materials
The phonon transport properties in a new ferroelectric carbon–boron framework with host–guest clathrate structure
1
Key Laboratory of Functional Metal-Organic Compounds and Key Laboratory of Functional Organometallic Materials of Hunan Province, Hengyang Normal University, 421001, Hengyang, China
2
Hunan Provincial Science and Technology Affairs Center and Science and Technology Department of Hunan Province, 410013, Changsha, China
Received:
25
April
2022
Accepted:
22
June
2022
Published online:
6
July
2022
In this paper, the phonon properties and thermal conductivity of a new clathrate SrB3C3 are investigated by utilizing first principles calculations combined with phonon Boltzman transport equation. Through analyzing the intrinsic symmetry, four Raman active phonon modes (2T2g and 2Eg) are revealed in the phonon spectrum, and their corresponding vibrational features are presented as well. The lattice thermal conductivity of SrB3C3 at room temperature is calculated to be merely 8.69 W/mK, which is evidently smaller than that of traditional Si-based clathrates. Meanwhile, owing to the comparable group velocity with acoustic phonon modes, the optical phonons of SrB3C3 abnormally contribute 40% to the total thermal conductivity. Such low thermal conductivity in SrB3C3 is mainly attributed to the strong phonon anharmonic including both scattering strength and channel. The findings clarify the intrinsic phonon property of SrB3C3, and could help us to pave the way for its future applications in ferroelectric devices.
Zhijian Zhang and Wei Shi contributed equally to this paper.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022
