Electron-phonon-averaged approximation for first-principles computations of electron relaxation times and transport properties in semiconductor materials
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to calculate the electronic transport coefficients of half-Heusler compounds, showing agreement with experimental data. By directly computing electrical and the electronic part of the thermal conductivities, we find deviations from the Wiedemann-Franz law in these compounds at high temperatures and low carrier concentrations.
@article{arxiv.1509.05800,
title = {Electron-phonon-averaged approximation for first-principles computations of electron relaxation times and transport properties in semiconductor materials},
author = {Georgy Samsonidze and Boris Kozinsky},
journal= {arXiv preprint arXiv:1509.05800},
year = {2015}
}