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Published January 2022 | Submitted + Supplemental Material + Published
Journal Article Open

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

Abstract

Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their understanding relies primarily on simplified models. Here we show an ab initio approach to compute the interactions between electrons and ionized impurities or other charged defects. It includes the short- and long-range electron-defect (e-d) interactions on equal footing, and allows for efficient interpolation of the e-d matrix elements. We combine the e-d and electron-phonon interactions in the Boltzmann transport equation to compute the carrier mobilities in doped 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. Our method provides a powerful tool to study electronic interactions in doped materials. It broadens the scope of first-principles transport calculations, enabling studies of a wide range of doped semiconductors and oxides with application to electronics, energy and quantum technologies.

Additional Information

© 2022 American Physical Society. (Received 12 October 2021; revised 17 December 2021; accepted 4 January 2022; published 24 January 2022) This work was supported by the Air Force Office of Scientific Research through the Young Investigator Program Grant No. FA9550-18-1-0280. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231. I-T. L. thanks Dr. Ivan Maliyov and Dr. Cheng-Wei Lee for fruitful discussions.

Attached Files

Published - PhysRevMaterials.6.L010801.pdf

Submitted - 2110.04920.pdf

Supplemental Material - supinfo.pdf

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Additional details

Created:
August 22, 2023
Modified:
October 23, 2023