Kavli Affiliate: Kristin A. Persson
| First 5 Authors: Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson
| Summary:
The electronic transport behaviour of materials determines their suitability
for technological applications. We develop an efficient method for calculating
carrier scattering rates of solid-state semiconductors and insulators from
first principles inputs. The present method extends existing polar and
non-polar electron-phonon coupling, ionized impurity, and piezoelectric
scattering mechanisms formulated for isotropic band structures to support
highly anisotropic materials. We test the formalism by calculating the
electronic transport properties of 16 semiconductors and comparing the results
against experimental measurements. The present work is amenable for use in
high-throughput computational workflows and enables accurate screening of
carrier mobilities, lifetimes, and thermoelectric power.
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