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Title: 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:
 [1];  [1];  [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (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. doi: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. doi: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 = {2019},
month = {3}
}

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