Inversion symmetry breaking induced strong electron-phonon scattering and the suppression of thermal conductivity in
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 . 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 , the lattice thermal conductivity decreases from to 15.7 and 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.