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    Inversion symmetry breaking induced strong electron-phonon scattering and the suppression of thermal conductivity in Ta2CS2

    Hong-Ze Luo, Lin Wan, Yu-Jia Zeng*, and Wu-Xing Zhou†

    • *Contact author: zengyujia@hnust.edu.cn
    • †Contact author: wuxingzhou@hnu.edu.cn

    Phys. Rev. B 114, 245423 – Published 28 October, 2026

    DOI: https://doi.org/10.1103/6xqn-9hmd

    Abstract

    The interplay between crystal symmetry and electron-phonon coupling is crucial for understanding thermal transport in two-dimensional materials. Using first-principles calculations combined with Wannier interpolation and coupled electron-phonon Boltzmann transport theory, we investigate how inversion-symmetry breaking affects the electronic structure, phonon spectrum, and thermal conductivity of monolayer Ta2CS2. We find that the symmetric structure is metallic, whereas the asymmetric structure is semiconducting with a narrow band gap. In the symmetric structure, electrons contribute about 40% of the total thermal conductivity at 300 K. In contrast, in the asymmetric structure the electronic contribution becomes negligible, while electron-phonon coupling strongly suppresses phonon heat transport under carrier doping. At 300 K and a carrier concentration of 1014 cm−2, the lattice thermal conductivity decreases from 103.5Wm−1K−1 to 15.7 and 7.3Wm−1K−1 for hole and electron doping, respectively. Symmetry analysis indicates that inversion-symmetry breaking relaxes the selection rules and opens additional scattering channels, while the accompanying charge redistribution increases the electron-phonon matrix elements, together leading to enhanced phonon-electron scattering. Our results demonstrate that symmetry breaking can strongly modify electron-phonon coupling and the associated thermal transport, highlighting symmetry control as an effective strategy for tuning heat conduction in two-dimensional polar materials.

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