TY - JOUR
T1 - The impact of valley profile on the mobility and Kerr rotation of transition metal dichalcogenides
AU - Sohier, Thibault
AU - de Melo, Pedro M.M.C.
AU - Zanolli, Zeila
AU - Verstraete, Matthieu Jean
N1 - 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.
PY - 2023/4
Y1 - 2023/4
N2 - 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.
AB - 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.
KW - 2D materials
KW - density-functional theory
KW - electron-phonon
KW - Kerr angle
KW - mobility
KW - transition metal dichalcogenides
UR - http://www.scopus.com/inward/record.url?scp=85147140490&partnerID=8YFLogxK
U2 - 10.1088/2053-1583/acb21c
DO - 10.1088/2053-1583/acb21c
M3 - Article
AN - SCOPUS:85147140490
SN - 2053-1583
VL - 10
JO - 2D Materials
JF - 2D Materials
IS - 2
M1 - 025006
ER -