Importance of long-range electrostatic to the electron-phonon couplings of 2D materials
(2022) Psi-k Conference 2022 — Location: Lausanne, Switzerland (22.August.2022)
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- Abstract
- Despite considerable efforts, the ability to accurately compute electron-phonon and carrier transport properties of low-dimensional materials from first principles has remained elusive. By building on a recent advance [M. Royo and M. Stengel, Phys. Rev. X \textbf{11}, 041027 (2021)] in the description of long-range electrostatic interactions, we develop a general approach to electron-phonon couplings in two-dimensional materials whose accuracy can be systematically improved to arbitrary multipolar orders. We apply this method a wide selection of relevant monolayers ranging from SnS$_2$ to MoS$_2$, graphene, BN, InSe, and phosphorene and compute their intrinsic drift and Hall carrier mobilities via an efficient Fourier-Wannier interpolation.
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Poncé, S., Royo, M., Stengel, M., Marzari, N., & Gibertini, M. (2022). Importance of long-range electrostatic to the electron-phonon couplings of 2D materials. Psi-k Conference 2022, Lausanne, Switzerland. https://hdl.handle.net/2078.5/100647