Effective tight-binding model for MX2 under electric and magnetic fields

Shanavas, Kavungal Veedu; Satpathy, S.

doi:10.1103/PhysRevB.91.235145

Title: Effective tight-binding model for $M X_{2}$ under electric and magnetic fields

Journal Article · Mon Jun 15 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.235145· OSTI ID:1190761

Shanavas, Kavungal Veedu ^[1]; Satpathy, S. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Missouri, Columbia, MO (United States)

We present a systematic method for developing a five band Hamiltonian for the metal d orbitals that can be used to study the effect of electric and magnetic fields on multilayer MX₂ (M=Mo,W and X=S,Se) systems. On a hexagonal lattice of d orbitals, the broken inversion symmetry of the monolayers is incorporated via fictitious s orbitals at the chalcogenide sites. A tight-binding Hamiltonian is constructed and then downfolded to get effective d orbital overlap parameters using quasidegenerate perturbation theory. The steps to incorporate the effects of multiple layers, external electric and magnetic fields are also detailed. We find that an electric field produces a linear-k Rashba splitting around the Γ point, while a magnetic field removes the valley pseudospin degeneracy at the ±K points. Lastly, our model provides a simple tool to understand the recent experiments on electric and magnetic control of valley pseudospin in monolayer dichalcogendies.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; FG02-00ER45818

OSTI ID:: 1190761

Alternate ID(s):: OSTI ID: 1198530

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 23; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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DFT study of optical properties of MoS2 and WS2 compared to spectroscopic results on liquid phase exfoliated nanoflakes Pešić, Jelena; Vujin, Jasna; Tomašević-Ilić, Tijana Optical and Quantum Electronics, Vol. 50, Issue 7 https://doi.org/10.1007/s11082-018-1553-6	journal	July 2018
Giant spin-splitting and gap renormalization driven by trions in single-layer WS2/h-BN heterostructures Katoch, Jyoti; Ulstrup, Søren; Koch, Roland J. Nature Physics, Vol. 14, Issue 4 https://doi.org/10.1038/s41567-017-0033-4	journal	January 2018
Inner and outer ring states of MoS 2 quantum rings: Energy spectrum, charge and spin currents Chen, Qiao; Li, L. L.; Peeters, F. M. Journal of Applied Physics, Vol. 125, Issue 24 https://doi.org/10.1063/1.5094200	journal	June 2019
Confined electron states in two-dimensional HgTe in magnetic field: Quantum dot versus quantum ring behavior Topalović, Dušan B.; Arsoski, Vladimir V.; Tadić, Milan Ž. Physical Review B, Vol. 100, Issue 12 https://doi.org/10.1103/physrevb.100.125304	journal	September 2019
Band nesting, massive Dirac fermions, and valley Landé and Zeeman effects in transition metal dichalcogenides: A tight-binding model Bieniek, Maciej; Korkusiński, Marek; Szulakowska, Ludmiła Physical Review B, Vol. 97, Issue 8 https://doi.org/10.1103/physrevb.97.085153	journal	February 2018
Electrical valley filtering in transition metal dichalcogenides Hsieh, Tzu-Chi; Chou, Mei-Yin; Wu, Yu-Shu Physical Review Materials, Vol. 2, Issue 3 https://doi.org/10.1103/physrevmaterials.2.034003	journal	March 2018
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Gap opening and large spin–orbit splitting in (M = Mo,W; X = S,Se,Te) from the interplay between crystal field and hybridisations: insights from ab-initio theory Autieri, Carmine; Bouhon, Adrien; Sanyal, Biplab Taylor & Francis https://doi.org/10.6084/m9.figshare.5477962.v1	text	January 2017
Band nesting, massive Dirac Fermions and Valley Lande and Zeeman effects in transition metal dichalcogenides: a tight-binding model Bieniek, M.; Korkusiński, M.; Szulakowska, L. arXiv https://doi.org/10.48550/arxiv.1705.02917	text	January 2017
Confined electron states in two-dimensional HgTe in magnetic field: Quantum-dot versus quantum-ring behavior Topalović, Dušan B.; Arsoski, Vladimir V.; Tadić, Milan Ž. arXiv https://doi.org/10.48550/arxiv.1909.08918	text	January 2019
Theory of field-modulated spin-valley-orbital pseudospin physics Chen, Feng-Wu; Wu, Yu-Shu arXiv https://doi.org/10.48550/arxiv.2001.09255	text	January 2020

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