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Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility

Lu, I-Te and Zhou, Jin-Jian and Bernardi, Marco (2019) Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility. Physical Review Materials, 3 (3). Art. No. 033804. ISSN 2475-9953. doi:10.1103/physrevmaterials.3.033804.

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Electron-defect (e−d) interactions govern charge carrier dynamics at low temperature, where they limit the carrier mobility and give rise to phenomena of broad relevance in condensed matter physics. Ab initio calculations of e−d interactions are still in their infancy, mainly because they require large supercells and computationally expensive workflows. Here we develop an efficient ab initio approach for computing elastic e−d interactions, their associated e−d relaxation times (RTs), and the low-temperature defect-limited carrier mobility. The method is applied to silicon with simple neutral defects, such as vacancies and interstitials. Contrary to conventional wisdom, the computed e−d RTs depend strongly on carrier energy and defect type, and the defect-limited mobility is temperature dependent. These results highlight the shortcomings of widely employed heuristic models of e−d interactions in materials. Our method opens avenues for studying e−d scattering and low-temperature charge transport from first principles.

Item Type:Article
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URLURL TypeDescription Paper
Zhou, Jin-Jian0000-0002-1182-9186
Bernardi, Marco0000-0001-7289-9666
Additional Information:© 2019 American Physical Society. (Received 11 January 2019; published 28 March 2019) I-T.L. thanks Dr. Luis Agapito, Dr. Davide Sangalli, Vatsal Jhalani, Jin-Soo Park, and Xiao Tong for fruitful discussions. This work was supported by the Air Force Office of Scientific Research through the Young Investigator Program Grant No. FA9550-18-1-0280. J.-J.Z. was supported by the National Science Foundation under Grant No. ACI-1642443, which provided for code development. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
Funding AgencyGrant Number
Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0280
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:3
Record Number:CaltechAUTHORS:20190328-093304967
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:94235
Deposited By: George Porter
Deposited On:28 Mar 2019 16:52
Last Modified:16 Nov 2021 17:03

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