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Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions

Samuel Poncé1,2,*, Miquel Royo3, Marco Gibertini4,5, Nicola Marzari2,6, and Massimiliano Stengel3,7

  • 1Institute of Condensed Matter and Nanosciences (IMCN), Université catholique de Louvain, Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium
  • 2Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • 3Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain
  • 4Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, Via Campi 213/a, I-41125 Modena, Italy
  • 5Centro S3, Istituto Nanoscienze-CNR, Via Campi 213/a, I-41125 Modena, Italy
  • 6National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • 7Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys, 23, 08010 Barcelona, Spain

  • *Corresponding author. samuel.ponce@uclouvain.be
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Phys. Rev. Lett. 130, 166301 – Published 20 April, 2023

DOI: https://doi.org/10.1103/PhysRevLett.130.166301

Abstract

Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of long-range electrostatics, we develop a general approach to the calculation of electron-phonon couplings in two-dimensional materials. We show that the nonanalytic behavior of the electron-phonon matrix elements depends on the Wannier gauge, but that a missing Berry connection restores invariance to quadrupolar order. We showcase these contributions in a MoS2 monolayer, calculating intrinsic drift and Hall mobilities with precise Wannier interpolations. We also find that the contributions of dynamical quadrupoles to the scattering potential are essential, and that their neglect leads to errors of 23% and 76% in the room-temperature electron and hole Hall mobilities, respectively.

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Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials

Samuel Poncé, Miquel Royo, Massimiliano Stengel, Nicola Marzari, and Marco Gibertini
Phys. Rev. B 107, 155424 (2023)

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Phys. Rev. Lett. 130, 166301– Published 20 April, 2023
  • Received 20 July 2022
  • Revised 24 January 2023
  • Accepted 3 April 2023
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