Phonon-limited electron mobility in polar semiconductors from first principles: the role of the effective mass

Abstract We present a comprehensive ab initio investigation of phonon-limited electron transport in the high-mobility polar semiconductors GaAs, InAs, and InSb. Our approach is based on the DFT+ U method, combined with an iterative solution of the linearized Boltzmann transport equation using the Wannier interpolation technique. We show that this framework allows for systematic refinement of the electronic band structure and phonon dispersion, leading to a consistent description of phonon-limited transport properties. In particular, by systematically tuning the conduction band characteristics through controlled variation of the Hubbard parameters, we establish the electron effective mass as a key parameter governing drift and Hall mobilities. Our results reveal a clear and systematic dependence of mobility on effective mass, including deviations from conventional power-law behavior arising from band nonparabolicity. The resulting mobilities are consistent with available experimental trends and with previously reported theoretical values obtained either from computationally demanding GW calculations or from established semi-empirical methods. These findings provide a practical first-principles framework for analysing and predicting phonon-limited mobility trends and fundamental insight into the interplay between band structure and carrier transport, with implications for the design of high-mobility semiconductors.