TY - JOUR
T1 - Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility
AU - Lu, I. Te
AU - Zhou, Jin Jian
AU - Bernardi, Marco
N1 - Publisher Copyright:
© 2019 American Physical Society.
PY - 2019/3/28
Y1 - 2019/3/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85064173288&partnerID=8YFLogxK
U2 - 10.1103/PhysRevMaterials.3.033804
DO - 10.1103/PhysRevMaterials.3.033804
M3 - Article
AN - SCOPUS:85064173288
SN - 2475-9953
VL - 3
JO - Physical Review Materials
JF - Physical Review Materials
IS - 3
M1 - 033804
ER -