First-principles ionized-impurity scattering and charge transport in doped materials

Ionized impurity scattering governs charge transport in doped semiconductors. However, understanding of the interactions between electrons and ionized impurities relies heavily on simplified models. In this talk, we show an ab initio approach to compute the interactions between electrons and ionized impurities (or other charged defects) with quantitative accuracy [1]. Our approach includes both short- and long-range electron-defect (e-d) interactions on the same footing, takes the atomic structure of the defect into account, and allows for efficient computation and interpolation of the e-d matrix elements. With this novel tool in hand, we combine the e-d and electron-phonon interactions in the Boltzmann transport equation. We show calculations of the carrier mobility in a doped material (silicon) over a wide range of temperature and doping concentrations, spanning seamlessly the defect- and phonon-limited transport regimes. The individual contributions of the defect- and phonon-scattering mechanisms to the carrier relaxation times and mean-free paths are analyzed. The method presented in this talk provides a powerful tool to study electron interactions in doped semiconductors and oxides, with applications in electronics, energy, and quantum technologies.