Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors

Abstract

The ability to compute electron-phonon coupling from first principles, using density functional perturbation theory and interpolation techniques, has enabled predictive calculations of electronic transport coefficients in crystalline materials. However, these methods are still computationally expensive. Here we present two inexpensive methods to obtain thermoelectric transport properties of semiconductors using a small number of electron-phonon matrix elements calculated from first principles. The first method combines models for coupling of electrons with different phonon modes whose parameters are obtained from $\sim 10$ matrix elements per electronic band and phonon mode calculated from first principles. Within this method, we formulate the acoustic deformation potential model for arbitrary crystal symmetries and band extrema locations. The second method uses machine learning to interpolate $\sim 100$ electron-phonon matrix elements per electronic band and phonon mode on dense reciprocal space grids in the parts of the Brillouin zone relevant for transport. We apply both methods to two-dimensional MoS$_2$ and show very good agreement with the state-of-the-art method. The calculated thermoelectric properties also agree well with experiments. We find that the machine-learning method is more accurate and straightforward to implement compared to the model approach.