Samuel Poncé^1*, Francesco Macheda^2*, Elena Roxana Margine^3*, Nicola Marzari^1*, Nicola Bonini^2*, Feliciano Giustino^4,5*

1 Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Department of Physics, King’s College London, Strand, London WC2R 2LS, United Kingdom

3 Department of Physics, Applied Physics and Astronomy, Binghamton University-SUNY, Binghamton, NY 13902, USA

4 Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA

5 Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA

* Corresponding authors emails: samuel.ponce@epfl.ch, francesco.macheda@kcl.ac.uk, emargine@binghamton.edu, nicola.marzari@epfl.ch, nicola.bonini@kcl.ac.uk, fgiustino@oden.utexas.edu

DOI10.24435/materialscloud:b2-j5 [version v1]

Publication date: Jun 25, 2021

How to cite this record

Samuel Poncé, Francesco Macheda, Elena Roxana Margine, Nicola Marzari, Nicola Bonini, Feliciano Giustino, First-principles predictions of Hall and drift mobilities in semiconductors, Materials Cloud Archive 2021.94 (2021), doi: 10.24435/materialscloud:b2-j5.

Description

Carrier mobility is one of the defining properties of semiconductors. Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we present and analyse a comprehensive and efficient approach to compute the intrinsic, phonon-limited drift and Hall carrier mobilities of semiconductors, within the framework of the first-principles Boltzmann transport equation. The methodology exploits a novel approach for estimating quadrupole tensors and including them in the electron-phonon interactions, and capitalises on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows to assess common approximations, including the role of exchange and correlation functionals, spin-orbit coupling, pseudopotentials, Wannier interpolation, Brillouin-zone sampling, dipole and quadrupole corrections, and the relaxation-time approximation. A detailed analysis is showcased on ten prototypical semiconductors, namely diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO. By comparing this extensive dataset with available experimental data, we explore the intrinsic nature of phonon-limited carrier transport and magnetotransport phenomena in these compounds. We find that the most accurate calculations predict Hall mobilities up to a factor of two larger than experimental data; this could point to promising experimental improvements in the samples quality, or to the limitations of density-function theory in predicting the carrier effective masses and overscreening the electron-phonon matrix elements. By setting tight standards for reliability and reproducibility, the present work aims to facilitate validation and verification of data and software towards predictive calculations of transport phenomena in semiconductors.

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Keywords

electron-phonon coupling transport carrier mobility first principles Hall factor Marie Curie Fellowship MARVEL SNSF