The impact of valley profile on the mobility and Kerr rotation of transition metal dichalcogenides

Thibault Sohier*, Pedro M.M.C. de Melo, Zeila Zanolli, Matthieu Jean Verstraete

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

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.

Original languageEnglish
Article number025006
Journal2D Materials
Volume10
Issue number2
DOIs
Publication statusPublished - Apr 2023

Bibliographical note

Funding Information:
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.

Funding Information:
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.

Publisher Copyright:
© 2023 IOP Publishing Ltd.

Funding

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.

FundersFunder number
University of Liege under the Special Funds for Research, IPD-STEMA Programme
Netherlands Sector Plan program
research program Materials for the Quantum Age' (QuMAT), Dutch Ministry of Education, Culture and Science (OCW)024.005.006
Fonds de la Recherche Scientifique (FRS-FNRS Belgium)T.0103.19-ALPS
ARC Project DREAMS - Federation Wallonie Bruxelles and ULiegeG.A. 21/25-11
PRACE2020225411
CECI (FRS-FNRS Belgium Grant)2.5020.11
Zenobe Tier-1 of the Federation Wallonie-Bruxelles (Walloon Region Grant)1117545

    Keywords

    • 2D materials
    • density-functional theory
    • electron-phonon
    • Kerr angle
    • mobility
    • transition metal dichalcogenides

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