Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility
- Creators
- Lu, I-Te
- Zhou, Jin-Jian
- Bernardi, Marco
Abstract
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.
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.Attached Files
Published - PhysRevMaterials.3.033804.pdf
Submitted - 1901.03449.pdf
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Additional details
- Eprint ID
- 94235
- Resolver ID
- CaltechAUTHORS:20190328-093304967
- FA9550-18-1-0280
- Air Force Office of Scientific Research (AFOSR)
- ACI-1642443
- NSF
- DE-AC02-05CH11231
- Department of Energy (DOE)
- Created
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2019-03-28Created from EPrint's datestamp field
- Updated
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2021-11-16Created from EPrint's last_modified field