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

Lu, I-Te and Zhou, Jin-Jian and Park, Jinsoo and Bernardi, Marco (2022) First-principles ionized-impurity scattering and charge transport in doped materials. Physical Review Materials, 6 (1). Art. No. L010801. ISSN 2475-9953. doi:10.1103/physrevmaterials.6.l010801.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Zhou, Jin-Jian0000-0002-1182-9186
Park, Jinsoo0000-0002-1763-5788
Bernardi, Marco0000-0001-7289-9666
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.
Funding AgencyGrant Number
Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0280
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:1
Record Number:CaltechAUTHORS:20220124-215251000
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:113085
Deposited By: George Porter
Deposited On:25 Jan 2022 15:12
Last Modified:25 Jan 2022 15:12

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