Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering

Abstract

The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional scattering mechanisms such as, for example, impurity and grain-boundary scattering. In this work, we investigate the effect of ionized-impurity scattering on the carrier mobility. We model the impurity potential by a collection of randomly distributed Coulomb scattering centers, and we include this relaxation channel into the ab initio Boltzmann transport equation, as implemented in the EPW code. We demonstrate this methodology by considering silicon, silicon carbide, and gallium phosphide, for which detailed experimental data are available. Our calculations agree reasonably well with experiments over a broad range of temperatures and impurity concentrations. For each compound investigated here, we compare the relative importance of electron-phonon scattering and ionized-impurity scattering, and we critically assess the reliability of Matthiessen's rule. We also show that an accurate description of dielectric screening and carrier effective masses cam improve quantitative agreement with experiments.

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• Electron-hole dichotomy and enhancement of thermoelectric power factor by electron-hole-asymmetric relaxation time: a model study on a two-valley system with strong intervalley scattering
• Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles
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• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory