Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility
Abstract
Electron-defect ($$e - \mathrm{d}$$) 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 $$e - \mathrm{d}$$ 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 $$e - \mathrm{d}$$ interactions, their associated $$e - \mathrm{d}$$ 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 $$e - \mathrm{d}$$ 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 $$e - \mathrm{d}$$ interactions in materials. Finally, our method opens avenues for studying $$e - \mathrm{d}$$ scattering and low-temperature charge transport from first principles.
- Authors:
-
- California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1529975
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 3; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Lu, I-Te, Zhou, Jin-Jian, and Bernardi, Marco. Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility. United States: N. p., 2019.
Web. doi:10.1103/PhysRevMaterials.3.033804.
Lu, I-Te, Zhou, Jin-Jian, & Bernardi, Marco. Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility. United States. https://doi.org/10.1103/PhysRevMaterials.3.033804
Lu, I-Te, Zhou, Jin-Jian, and Bernardi, Marco. Thu .
"Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility". United States. https://doi.org/10.1103/PhysRevMaterials.3.033804. https://www.osti.gov/servlets/purl/1529975.
@article{osti_1529975,
title = {Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility},
author = {Lu, I-Te and Zhou, Jin-Jian and Bernardi, Marco},
abstractNote = {Electron-defect ($e - \mathrm{d}$) 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 $e - \mathrm{d}$ 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 $e - \mathrm{d}$ interactions, their associated $e - \mathrm{d}$ 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 $e - \mathrm{d}$ 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 $e - \mathrm{d}$ interactions in materials. Finally, our method opens avenues for studying $e - \mathrm{d}$ scattering and low-temperature charge transport from first principles.},
doi = {10.1103/PhysRevMaterials.3.033804},
journal = {Physical Review Materials},
number = 3,
volume = 3,
place = {United States},
year = {Thu Mar 28 00:00:00 EDT 2019},
month = {Thu Mar 28 00:00:00 EDT 2019}
}
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