Anisotropic Phononic and Electronic Thermal Transport in BeN4

Zhen Tong, Alessandro Pecchia, Chi Yung Yam, Liujiang Zhou, Traian Dumitricǎ, Thomas Frauenheim

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Beryllium polynitride (BeN4) has been recently synthesized under high-pressure conditions [Bykov et al. Phys. Rev. Lett. 2021, 126, 175501]. Its anisotropic lattice structure dependent on the applied pressure motivates exploration of its thermal transport properties with a theoretical framework that combines the Boltzmann transport equation with ab initio calculations. The bonding anisotropy (impacting the phonon and electron group velocities) and bonding anharmonicity (captured through three-and four-phonon scatterings) are reflected in the strong anisotropy of both phononic and electronic components of the thermal conductivity. Moreover, the pressure-driven evolution of the interlayer Be-N bonding, from partially covalent (under high-pressure synthesis conditions) to van der Waals (under ambient pressure), drives a largely interlayer thermal conductivity. These findings highlight an alternative strategy for achieving directional control of the thermal transport in synthetic materials.

Original languageEnglish (US)
Pages (from-to)4501-4505
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume13
Issue number20
DOIs
StatePublished - May 26 2022
Externally publishedYes

Bibliographical note

Funding Information:
Simulations were performed at the Tianhe2-JK of Beijing Computational Science Research Center. Z.T. acknowledges the support of National Natural Science Foundation (Grant No. 52106068), China Postdoctoral Science Foundation (Grant No. 2020M680127), Guangdong Basic and Applied Basic Research Foundation (Grant Nos. 2020A1515110838 and 2021A1515011688), and Shenzhen Science and Technology Program (Grant No. RCBS20200714114919142). C.Y. acknowledges the support from Guangdong Shenzhen Joint Key Fund (No. 2019B1515120045). T.F. acknowledges support from DFG FR-2833/7 and National Natural Science Foundation of China (Grant No. U1930402).

Publisher Copyright:
© 2022 American Chemical Society.

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