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research article

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

Ponce, Samuel  
•
Royo, Miquel
•
Stengel, Massimiliano
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April 20, 2023
Physical Review B

Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, in-cluding field-effect transistors, solar cells, and transparent conductors. At most operating temperatures, charge transport is hindered by scattering of carriers by lattice vibrations. Assessing the intrinsic phonon-limited carrier mobility is thus of paramount importance to identify promising candidates for next-generation devices. Here we provide a framework to efficiently compute the drift and Hall carrier mobility of two-dimensional materials through the Boltzmann transport equation by relying on a Fourier-Wannier interpolation. Building on a recent formulation of long-range contributions to dynamical matrices and phonon dispersions [Phys. Rev. X 11, 041027 (2021)], we extend the approach to electron-phonon coupling including the effect of dynamical dipoles and quadrupoles. We identify an unprecedented contribution associated with the Berry connection that is crucial to preserve the Wannier-gauge covariance of the theory. This contribution is not specific to two-dimensional crystals, but also concerns the three-dimensional case, as we demonstrate via an application to bulk SrO. We showcase our method on a wide selection of relevant monolayers ranging from SnS2 to MoS2, graphene, BN, InSe, and phosphorene. We also discover a nontrivial temperature evolution of the Hall hole mobility in InSe whereby the mobility increases with temperature above 150 K due to the Mexican-hat electronic structure of the InSe valence bands. Overall, we find that dynamical quadrupoles are essential and can impact the carrier mobility in excess of 75%.

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Type
research article
DOI
10.1103/PhysRevB.107.155424
Web of Science ID

WOS:000975971500002

Author(s)
Ponce, Samuel  
•
Royo, Miquel
•
Stengel, Massimiliano
•
Marzari, Nicola  
•
Gibertini, Marco
Date Issued

2023-04-20

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

107

Issue

15

Article Number

155424

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

transport-properties

•

inse transistors

•

molybdenum-disulfide

•

carrier scattering

•

microscopic theory

•

wannier functions

•

black phosphorus

•

monolayer sns2

•

mos2

•

graphene

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

Available on Infoscience
June 5, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/198093
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