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First-principles ionized-impurity scattering and charge transport in doped materials

Journal Article · · Physical Review Materials
 [1];  [1];  [1];  [1]
  1. California Institute of Technology (CalTech), Pasadena, CA (United States)
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Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their understanding relies primarily on simplified models. Here we show an ab initio approach to compute the interactions between electrons and ionized impurities or other charged defects. It includes the short- and long-range electron-defect (e-d) interactions on equal footing and allows for efficient interpolation of the e-d matrix elements. Here we combine the e-d and electron-phonon interactions in the Boltzmann transport equation to compute the carrier mobilities in doped silicon over a wide range of temperature and doping concentrations, seamlessly spanning the defect- and phonon-limited transport regimes. The individual contributions of the defect- and phonon-scattering mechanisms to the carrier relaxation times and mean-free paths are analyzed. Our method provides a powerful tool to study electronic interactions in doped materials. It broadens the scope of first-principles transport calculations, enabling studies of a wide range of doped semiconductors and oxides with application to electronics, energy, and quantum technologies.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); US Air Force Office of Scientific Research (AFOSR)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1982846
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 1 Vol. 6; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Boltzmann theory
carrier dynamics
classical transport
crystalline systems
defects
density functional theory
electron relaxation
electron-phonon coupling
electronic structure
first-principles calculations
semiconductors