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

Journal Article · Thu Mar 28 00:00:00 EDT 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.3.033804· OSTI ID:1529975

Lu, I-Te ^[1]; Zhou, Jin-Jian ^[1]; Bernardi, Marco ^[1]

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1. California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science

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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC02-05CH11231
• OSTI ID: 1529975
• Journal Information: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 3 Vol. 3; ISSN PRMHAR; ISSN 2475-9953
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE