Electron-phonon calculations using a wannier-based supercell approach: applications to the monolayer MoS₂ mobility

The method combines a density functional theory (DFT) plane-wave supercell approach with a real-space maximally localized Wannier basis. It enables the calculation of electronic structure, phonon displacements with their corresponding frequencies, and real-space electron-phonon coupling elements on the same footing, without the need for density functional perturbation theory (DFPT) or Wannier interpolation.

We report a low-field, intrinsic mobility of 274 cm²/Vs at room temperature for MoS₂, and highlight its dependence on carrier density and temperature. In addition, we compare our findings to the latest available modeling data and put them in perspective with the experimentally measured values. Based on these observations, the mobilities presented in this work appear to be compatible with experimental results, when taking into account other scattering sources.