The phonon transport properties in a new ferroelectric carbon–boron framework with host–guest clathrate structure

Zhijian Zhang () and Wei Shi
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Zhijian Zhang: Hengyang Normal University
Wei Shi: Hunan Provincial Science and Technology Affairs Center and Science and Technology Department of Hunan Province

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 7, 1-6

Abstract: Abstract 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. Graphical abstract

Date: 2022
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DOI: 10.1140/epjb/s10051-022-00375-0

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