First-principles prediction of thermal conductivity of bulk hexagonal boron nitride

Despite its importance, a sophisticated theoretical study of thermal conductivity in bulk h-BN has been lacking to date. In this study, we predict thermal conductivity in bulk h-BN crystals using first-principles predictions and the Boltzmann transport equation. We consider three-phonon (3ph) scatte...

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Bibliographic Details
Published in:Applied physics letters 2024-04, Vol.124 (16)
Main Authors: Guo, Ziqi, Han, Zherui, Alkandari, Abdulaziz, Khot, Krutarth, Ruan, Xiulin
Format: Article
Language:English
Subjects:
Anharmonicity
Boltzmann transport equation
Boron nitride
First principles
Heat transfer
Phonons
Room temperature
Scattering
Thermal conductivity
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Summary:Despite its importance, a sophisticated theoretical study of thermal conductivity in bulk h-BN has been lacking to date. In this study, we predict thermal conductivity in bulk h-BN crystals using first-principles predictions and the Boltzmann transport equation. We consider three-phonon (3ph) scattering, four-phonon (4ph) scattering, and phonon renormalization. Our predicted thermal conductivity is 363 and 4.88 W/(m K) for the in-plane and out-of-plane directions at room temperature, respectively. Further analysis reveals that 4ph scattering reduces thermal conductivity, while phonon renormalization weakens phonon anharmonicity and increases thermal conductivity. Eventually, the in-plane and out-of-plane thermal conductivities show intriguing ∼T−0.627 and ∼T−0.568 dependencies, respectively, far deviating from the traditional 1/T relation.
ISSN:0003-6951
1077-3118
DOI:10.1063/5.0210935