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 language | English (US) |
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Pages (from-to) | 4501-4505 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry Letters |
DOIs | |
State | Accepted/In press - 2022 |
Externally published | Yes |
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).
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