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IOP Publishing, Nanotechnology, 23(33), p. 235706, 2022

DOI: 10.1088/1361-6528/ac58a6

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Remarkable decrease in lattice thermal conductivity of transition metals borides TiB<sub>2</sub> by dimensional reduction

Journal article published in 2022 by Ding Li, Yanxiao Hu, Guangqian Ding ORCID, Chunbao Feng ORCID, Dengfeng Li ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Abstract Two-dimensional transition metals borides Ti x B x have excellent magnetic and electronic properties and great potential in metal-ion batteries and energy storage. The thermal management is important for the safety and stability in these applications. We investigated the lattice dynamical and thermal transport properties of bulk-TiB2 and its two-dimensional (2D) counterparts based on density functional theory combined with solving phonon Boltzmann transport equation. The Poisson’s ratio of bulk-TiB2 is positive while it changes to negative for monolayer TiB2. We found that dimension reduction can cause the room-temperature in-plane lattice thermal conductivity decrease, which is opposite the trend of MoS2, MoSe2, WSe2 and SnSe. Additionally, the room temperature thermal conductivity of mono-TiB2 is only one sixth of that for bulk-TiB2. It is attributed to the higher Debye temperature and stronger bonding stiffness in bulk-TiB2. The bulk-TiB2 has higher phonon group velocity and weaker anharmonic effect comparing with its 2D counterparts. On the other hand, the room temperature lattice thermal conductivity of mono-Ti2B2 is two times higher than that of mono-TiB2, which is due to three-phonon selection rule caused by the horizontal mirror symmetry.