NDLI: Anisotropic intrinsic lattice thermal conductivity of borophane from first-principles calculations

Content Provider	Royal Society of Chemistry (RSC)
Author	Liu, Gang Zhou, Jian Wang, Hui Gao, Yan Wang, Haifeng
Copyright Year	2017
Abstract	Borophene (boron sheet) as a new type of two-dimensional (2D) material was grown successfully recently. Unfortunately, the structural stability of freestanding borophene is still an open issue. Theoretical research has found that full hydrogenation can remove such instability, and the product is called borophane. In this paper, using first-principles calculations we investigate the lattice dynamics and thermal transport properties of borophane. The intrinsic lattice thermal conductivity and the relaxation time of borophane are investigated by solving the phonon Boltzmann transport equation (BTE) based on first-principles calculations. We find that the intrinsic lattice thermal conductivity of borophane is anisotropic, as the higher value (along the zigzag direction) is about two times of the lower one (along the armchair direction). The contributions of phonon branches to the lattice thermal conductivities along different directions are evaluated. It is found that both the anisotropy of thermal conductivity and the different phonon branches which dominate the thermal transport along different directions are decided by the group velocity and the relaxation time of phonons with very low frequency. In addition, the size dependence of thermal conductivity is investigated using cumulative thermal conductivity. The underlying physical mechanisms of these unique properties are also discussed in this paper.
Starting Page	2843
Ending Page	2849
Page Count	7
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	4
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp07367k
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Boron Boltzmann equation Group velocity Anisotropy Phonon Borophene Thermal conductivity Correlation and dependence Hydrogenation Crystal structure
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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