Published June 21, 2020 | Version v1
Dataset Open

Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors

  • 1. Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, United Kingdom
  • 2. Department of Physics, Binghamton University-SUNY, Binghamton, New York 13902, USA

* Contact person

Description

We probe the accuracy limit of ab initio calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive calculations of electron and hole mobilities require many-body quasiparticle corrections to band structures and electron-phonon matrix elements, the inclusion of spin-orbit coupling, and an extremely fine sampling of inelastic scattering processes in momentum space. By considering all these factors we obtain excellent agreement with experiment, and we identify the band effective masses as the most critical parameters to achieve predictive accuracy. Our findings set a blueprint for future calculations of carrier mobilities, and pave the way to engineering transport properties in semiconductors by design.

Files

File preview

files_description.md

All files

Files (35.3 MiB)

Name Size
md5:14ffdce75ea25c6464622c648a387ebc
253 Bytes Preview Download
md5:2ff033182b55da98fc071d6a6408ed8a
35.3 MiB Download
md5:8df3bd1474618ec6d53af77252ea119f
1.2 KiB Preview Download

References

Journal reference (Paper in which the method and results are described)
S. Poncé, E. R. Margine, and F. Giustino, Phys. Rev. B 97, 121201(R) (2018), doi: 10.1103/PhysRevB.97.121201