First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering

Abstract

Electron mobilities limited by phonon and ionized impurity scattering have traditionally been modeled by suppressing atomic-scale detail, relying on empirical deformation potentials and either effective-mass theory or bulk energy bands to describe electron velocities. Parameter fitting to experimental data is needed. As modern technologies require modeling of transport at the nanoscale and unprecedented materials are introduced, predictive parameter-free mobility modeling becomes necessary. Here we report the development of first-principles quantum-mechanical methods to calculate scattering rates and electronic mobilities limited by phonon and ionized-impurity scattering. We report results for n-doped silicon that are in good agreement with experiment.