Samuel Poncé^1*, Elena Roxana Margine^2*, Feliciano Giustino^1*

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

* Corresponding authors emails: samuel.pon@gmail.com, emargine@binghamton.edu, feliciano.giustino@materials.ox.ac.uk

DOI10.24435/materialscloud:yk-6n [version v1]

Publication date: Jun 21, 2020

How to cite this record

Samuel Poncé, Elena Roxana Margine, Feliciano Giustino, Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors, Materials Cloud Archive 2020.59 (2020), https://doi.org/10.24435/materialscloud:yk-6n

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.

Materials Cloud sections using this data

Files

File name	Size	Description
Ponce-PRB-2018.tar MD5md5:2ff033182b55da98fc071d6a6408ed8a	35.3 MiB	Contains the data to reproduce the calculations done in the paper.
README.md MD5md5:8df3bd1474618ec6d53af77252ea119f	1.2 KiB	Description of the data.

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External references

Keywords

Electrical conductivity Electron-phonon coupling Lattice dynamics Transport phenomena Ab initio calculations Many-body techniques Wannier function methods PRACE