Electron-phonon scattering in monolayer MoS2: Multiscale machine learned deformation potential approach

Transition-metal dichalcogenides, such as two dimensional (2D) MoS2 have drawn the attention of the thermoelectric community since the 2D crystal structure leads to a high Seebeck coefficient and inherently low lattice thermal conductivity in comparison to other 2D materials. Here we present multiscale first-principles and machine learned techniques to calculate electron-phonon scattering rates and thermoelectric transport coefficients in single layer MoS2. Our models can obtain the scattering rates due to each of the phonon modes, including the homopolar out-of-plane phonon mode and in-plane phonon mode due to the 2D Fröhlich interaction at reduced computational time. These models are in good agreement with brute force first principle techniques. Our results suggest that the most dominant scattering mechanism can be ascribed to the longitudinal acoustic phonon mode. The thermoelectric transport coefficients are in excellent agreement with available experimental data [1,2].