Strain-tunable orbital, spin-orbit, and optical properties of monolayer transition-metal dichalcogenides

Abstract

When considering transition-metal dichalcogenides (TMDCs) in van der Waals (vdW) heterostructures for periodic ab-initio calculations, usually, lattice mismatch is present, and the TMDC needs to be strained. In this study we provide a systematic assessment of biaxial strain effects on the orbital, spin-orbit, and optical properties of the monolayer TMDCs using ab-initio calculations. We complement our analysis with a minimal tight-binding Hamiltonian that captures the low-energy bands of the TMDCs around K and K' valleys. We find characteristic trends of the orbital and spin-orbit parameters as a function of the biaxial strain. Specifically, the orbital gap decreases linearly, while the valence (conduction) band spin splitting increases (decreases) nonlinearly in magnitude when the lattice constant increases. Furthermore, employing the Bethe-Salpeter equation and the extracted parameters, we show the evolution of several exciton peaks, with biaxial strain, on different dielectric surroundings, which are particularly useful for interpreting experiments studying strain-tunable optical spectra of TMDCs.

arXiv comment11 pages, 7 figures, 5 tables

References in corpus (61)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Atomically thin MoS2: A new direct-gap semiconductor
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Spintronics: Fundamentals and applications
• Van der Waals heterostructures
• Double-slit photoelectron interference in strong-field ionization of the neon dimer
• 2D materials and van der Waals heterostructures
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Coupled spin and valley physics in monolayers of MoS2 and other group-VI dichalcogenides
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS2
• Bandgap Engineering of Strained Monolayer and Bilayer MoS2
• Excitons in atomically thin transition metal dichalcogenides
• Optical Spectrum of MoS${}_2$: Many-body Effects and Diversity of Exciton States
• Electrical Control of 2D Magnetism in Bilayer CrI3
• Local strain engineering in atomically thin MoS2
• Controlling magnetism in 2D CrI3 by electrostatic doping
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides
• Experimental demonstration of continuous electronic structure tuning via strain in atomically thin MoS2
• Theory of Neutral and Charged Excitons in Monolayer Transition Metal Dichalcogenides
• Semiconductor Spintronics
• Robust Intrinsic Ferromagnetism and Half Semiconductivity in Stable Two-Dimensional Single-Layer Chromium Trihalides
• Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides
• Dielectric screening in two-dimensional insulators: Implications for excitonic and impurity states in graphane
• Electric-field control of magnetism in few-layered van der Waals magnet
• Band Gap Engineering with Ultralarge Biaxial Strains in Suspended Monolayer MoS2
• Large spin splitting in the conduction band of transition metal dichalcogenide monolayers
• Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS${}_2$
• Electrically switchable Berry curvature dipole in the monolayer topological insulator WTe2
• Valley Manipulation by Optically Tuning the Magnetic Proximity Effect in WSe${}_2$/CrI${}_3$ Heterostructures
• Giant and tunable valley degeneracy splitting in MoTe2
• Graphene on transition-metal dichalcogenides: a platform for proximity spin-orbit physics and optospintronics
• Strain-induced spatial and spectral isolation of quantum emitters in mono- and bi-layer WSe2
• Spin-orbit coupling, quantum dots, and qubits in monolayer transition metal dichalcogenides
• Trivial and inverted Dirac bands, and emergence of quantum spin Hall states in graphene on transition-metal dichalcogenides
• Magneto-Optics of Exciton Rydberg States in a Monolayer Semiconductor
• Biaxial strain tuning of the optical properties of single-layer transition metal dichalcogenides
• A strain tunable single-layer MoS2 photodetector
• Opto-Valleytronic Spin Injection in Monolayer MoS2/Few-Layer Graphene Hybrid Spin Valves
• Control of biaxial strain in single-layer Molybdenite using local thermal expansion of the substrate
• Spin direction controlled electronic band structure in two dimensional ferromagnetic CrI3
• Physical origin of giant excitonic and magneto-optical responses in two-dimensional ferromagnetic insulators
• Interplay between interlayer exchange and stacking in CrI${}_3$ bilayers
• Proximity exchange effects in MoSe${}_2$ and WSe${}_2$ heterostructures with CrI${}_3$: twist angle, layer, and gate dependence
• Magnetic Proximity Effects in Transition-Metal Dichalcogenides: Converting Excitons
• Tricritical behavior of two-dimensional intrinsic ferromagnetic semiconducting CrGeTe3
• Strain-tunable Single Photon Sources in WSe2 Monolayers
• Discrete quantum dot like emitters in monolayer MoSe2: Spatial mapping, Magneto-optics and Charge tuning
• Distinct spin-lattice and spin-phonon interactions in monolayer magnetic CrI${}_3$
• Many-body and spin-orbit effects on direct-indirect band gap transition of strained monolayer MoS${}_2$ and WS${}_2$
• Proton-driven patterning of bulk transition metal dichalcogenides
• Optospintronics in graphene via proximity coupling
• Coupling of deterministically activated quantum emitters in hexagonal boron nitride to plasmonic surface lattice resonances
• Impact of strain on the optical fingerprint of monolayer transition metal dichalcogenides
• Dynamical screening in monolayer transition-metal dichalcogenides and its manifestations in the exciton spectrum
• $k\cdot p$ theory for phosphorene: Effective g-factors, Landau levels, and excitons
• Strain dependence of photoluminescence and circular dichroism in transition metal dichalcogenides: a k.p analysis
• Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• Unusual spin properties of InP wurtzite nanowires revealed by Zeeman splitting spectroscopy

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• Visualization of dark excitons in semiconductor monolayers for high-sensitivity strain sensing
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• Unveiling the multi-level structure of midgap states in Sb-doped MoX${}_2$ (X = S, Se, Te) monolayers
• Coherent spin dynamics of excitons in strained monolayer semiconductors
• Quantized exciton-exciton annihilation in monolayer WS2 on SrTiO3 substrates with atomically flat terraces
• Electrostatic control of the trion fine structure in transition metal dichalcogenide monolayers
• Strain-Enabled Giant Second-Order Susceptibility in Monolayer WSe${}_2$
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• Strain-induced exciton mobility in layered WS2 from first principles
• Radial Rashba spin-orbit fields in commensurate twisted transition-metal dichalcogenide bilayers
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