2D materials; density-functional theory; electron-phonon; Kerr angle; mobility; transition metal dichalcogenides; 2d material; Density-functional-theory; Dichalcogenides; Electron phonon; Electron phonon scattering; Kerr rotation; Mobility; Semiconducting transition; Transition metal dichalcogenides; Chemistry (all); Materials Science (all); Condensed Matter Physics; Mechanics of Materials; Mechanical Engineering; General Materials Science; General Chemistry
Abstract :
[en] The transport and optical properties of semiconducting transition metal dichalcogenides around room temperature are dictated by electron-phonon scattering mechanisms within a complex, spin-textured and multi-valley electronic landscape. The relative positions of the valleys are critical, yet they are sensitive to external parameters and very difficult to determine directly. We propose a first-principles model as a function of valley positions to calculate carrier mobility and Kerr rotation angles, and apply it to MoS2, WS2, MoSe2, and WSe2. The model brings valuable insights, as well as quantitative predictions of macroscopic properties for a wide range of carrier density. The doping-dependent mobility displays a characteristic peak, the height depending on the position of the valleys. In parallel, the Kerr rotation signal is enhanced when same spin-valleys are aligned, and quenched when opposite spin-valleys are populated. We provide guidelines to optimize and correlate these quantities with respect to experimental parameters, as well as the theoretical support for in situ characterization of the valley positions.
Research Center/Unit :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
Sohier, Thibault ; Université de Liège - ULiège > Département de physique > Physique des solides, interfaces et nanostructures ; Laboratoire Charles Coulomb (L2C), Université de Montpellier, CNRS, Montpellier, France
de Melo, Pedro M M C ; nanomat/Q-mat/CESAM, Department of Physics, European Theoretical Spectroscopy Facility, Université de Liège, Liège, Belgium ; Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, European Theoretical Spectroscopy Facility, Utrecht University, Utrecht, Netherlands
Zanolli, Zeila ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, European Theoretical Spectroscopy Facility, Utrecht University, Utrecht, Netherlands
Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Language :
English
Title :
The impact of valley profile on the mobility and Kerr rotation of transition metal dichalcogenides
Publication date :
April 2023
Journal title :
2D Materials
eISSN :
2053-1583
Publisher :
Institute of Physics
Volume :
10
Issue :
2
Pages :
025006
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
FWB - Fédération Wallonie-Bruxelles F.R.S.-FNRS - Fonds de la Recherche Scientifique
Funding text :
T S acknowledges support from the University of Liège under the Special Funds for Research, IPD-STEMA Programme. Z Z and P M M C M acknowledge financial support by the Netherlands Sector Plan program 2019–2023 and from the research program ‘Materials for the Quantum Age’ (QuMAT, Registration Number 024.005.006), part of the Gravitation program of the Dutch Ministry of Education, Culture and Science (OCW). P M M C M and M J V acknowledge the Fonds de la Recherche Scientifique (FRS-FNRS Belgium) for PdR Grant No. T.0103.19—ALPS, and ARC Project DREAMS (G.A. 21/25-11) funded by Federation Wallonie Bruxelles and ULiege. Simulation time was awarded by PRACE (Optospin Project ID 2020225411) on MareNostrum at Barcelona Supercomputing Center, by the CECI (FRS-FNRS Belgium Grant No. 2.5020.11), as well as the Zenobe Tier-1 of the Fédération Wallonie-Bruxelles (Walloon Region Grant Agreement No. 1117545). The use of supercomputer facilities is also subsidized by NWO—Exact and Natural Sciences.T S acknowledges support from the University of Liège under the Special Funds for Research, IPD-STEMA Programme. Z Z and P M M C M acknowledge financial support by the Netherlands Sector Plan program 2019-2023 and from the research program ‘Materials for the Quantum Age’ (QuMAT, Registration Number 024.005.006), part of the Gravitation program of the Dutch Ministry of Education, Culture and Science (OCW). P M M C M and M J V acknowledge the Fonds de la Recherche Scientifique (FRS-FNRS Belgium) for PdR Grant No. T.0103.19—ALPS, and ARC Project DREAMS (G.A. 21/25-11) funded by Federation Wallonie Bruxelles and ULiege. Simulation time was awarded by PRACE (Optospin Project ID 2020225411) on MareNostrum at Barcelona Supercomputing Center, by the CECI (FRS-FNRS Belgium Grant No. 2.5020.11), as well as the Zenobe Tier-1 of the Fédération Wallonie-Bruxelles (Walloon Region Grant Agreement No. 1117545). The use of supercomputer facilities is also subsidized by NWO—Exact and Natural Sciences.
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