Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions
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 electronphonon couplings in two-dimensional materials. We show that the nonanalytic behavior of the electronphonon 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.
WOS:001155773200002
2023-04-20
130
16
166301
REVIEWED
Funder | Grant Number |
Fonds de la Recherche Scientifique de Belgique (FRS-FNRS) | |
European Unions Horizon 2020 Research and Innovation Program under the Marie Sklodowska-Curie | 839217 |
Swiss National Science Foundation | |
NCCR MARVEL | |
Italian Ministry for University and Research through the Levi-Montalcini program | |
Ministerio de Ciencia y Innovacion (MICINN-Spain) | PID2019-108573 GB-C22 |
Severo Ochoa FUNFUTURE center of excellence | CEX2019-000917-S |
Generalitat de Catalunya | 2017 SGR1506 |
European Research Council (ERC) under the European Union ' s Horizon 2020 research and innovation program | 724529 |
FRS-FNRS | 2.5020.11 |
Walloon Region | |