Efficient and reliable scattering rate extraction for materials with complex band structures using first-principles calculations

The accurate computation of the electronic transport behaviour of solid-state semiconductors is critical for the accelerated discovery and identification of candidates. Using first-principles calculations, we have developed a computationally practical approach to accurately compute scattering rate and carrier mobility, which extends existing methods for non-polar electron-phonon coupling, mainly for acoustic deformation potential scattering, to support optical deformation potential and intervalley scattering. Polar optical phonon scattering and ionized impurity scattering mechanisms are also included for materials with complex band structures. To validate our method, we compute the electronic transport properties of Mg₃Sb₂ and Si and compare the results with experimental measurements and more detailed scattering simulations. Compared to state-of-the-art methods, the present formalism provides competitive accuracy at about 1/40 of the overall computational cost, where the dominant part comes from extracting relevant deformation potentials from first-principles calculations. The efficiency and robustness of this approach can enable high-throughput computational studies based on accurate scattering rate and carrier mobility.