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

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.

Authors:
 [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 Laboratory-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
Country of Publication:
United States
Language:
English

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. Fri . "Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility". United States. doi:10.1103/PhysRevMaterials.3.033804.
@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 − 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.},
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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