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

I. Te Lu, Jin Jian Zhou, Marco Bernardi

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

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.

Original languageEnglish
Article number033804
JournalPhysical Review Materials
Volume3
Issue number3
DOIs
Publication statusPublished - 28 Mar 2019
Externally publishedYes

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