English

Ab initio dipolar electron-phonon interactions in two-dimensional materials

Materials Science 2021-02-08 v2

Abstract

We develop an ab initio formalism for dipolar electron-phonon interactions (EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fr\"ohlich model, we show that the out-of-plane dipoles also contribute to the long-wavelength non-analytical behavior of EPI. And the 2D dipolar EPI plays an important role not only in the typical polar material MoS2_2, but also in graphane and fluorinated graphene. By incorporating this formalism into Wannier-Fourier interpolation, we enable accurate EPI calculations for 2D materials and subsequent intrinsic carrier mobility prediction. The results show that Fr\"ohlich model is inadequate for 2D materials and correct long-wavelength interaction must be included for the reliable prediction.

Keywords

Cite

@article{arxiv.2010.02437,
  title  = {Ab initio dipolar electron-phonon interactions in two-dimensional materials},
  author = {Tianqi Deng and Gang Wu and Wen Shi and Zicong Marvin Wong and Jian-Sheng Wang and Shuo-Wang Yang},
  journal= {arXiv preprint arXiv:2010.02437},
  year   = {2021}
}

Comments

22 pages, 9 figures

R2 v1 2026-06-23T19:04:14.681Z