Electronic Structure Theory of Strained Two-Dimensional Materials with Hexagonal Symmetry

Abstract

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic models include strain effects to leading order that respect the hexagonal crystal symmetry and local crystal configuration, and are beyond the central force approximation which assumes only pair-wise distance dependence. Based on these models, we also derive and analyze the effective low-energy Hamiltonians. Our {\it ab initio} approaches complement the symmetry group representation construction for such effective low-energy Hamiltonians and provide the values of the coefficients for each symmetry-allowed term. These models are relevant for the design of electronic device applications, since they provide the framework for describing the coupling of electrons to other degrees of freedom including phonons, spin and the electromagnetic field. The models can also serve as the basis for exploring the physics of many-body systems of interesting quantum phases.

4 figures; the code for generating the strain TMDC Hamiltonians will be available on the research group website

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• Theory of resonant multiphonon Raman scattering in graphene
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• Electronic properties of curved graphene sheets
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Cited by in corpus (39)

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• Coexistence of ultraheavy and ultrarelativistic Dirac quasiparticles in sandwiched trilayer graphene
• Nonlinear Hall effect with time-reversal symmetry: Theory and material realizations
• Inhibited nonradiative decay at all exciton densities in monolayer semiconductors
• Giant nonlinear Hall effect in twisted WSe${}_2$
• Valley-Polarized Quantum Anomalous Hall State in Moiré MoTe${}_2$/WSe${}_2$ Heterobilayers
• Topological Nonlinear Anomalous Nersnt Effect in Strained Transition Metal Dichalcogenides
• Highly tunable nonlinear Hall effects induced by spin-orbit couplings in strained polar transition-metal dichalcogenides
• Theory of tunable flux lattices in the homobilayer moiré of twisted and uniformly strained transition metal dichalcogenides
• Lateral heterostructures and one-dimensional interfaces in 2D transition metal dichalcogenides
• Nonlinear Hall Effects in Strained Twisted Bilayer WSe${}_2$
• Strain dependence of photoluminescence and circular dichroism in transition metal dichalcogenides: a k.p analysis
• Twistronics versus straintronics in twisted bilayers of graphene and transition metal dichalcogenides
• Tunable electronic structure and magnetic anisotropy in bilayer ferromagnetic semiconductor Cr2Ge2Te6
• Single and bilayer graphene on the topological insulator Bi${}_2$Se${}_3$: Electronic and spin-orbit properties from first principles
• Ultrafast valley-selective coherent optical manipulation with excitons in WSe${}_2$ and MoS${}_2$ monolayers
• High performance Tunnel Field Effect Transistors based on in-plane transition metal dichalcogenide heterojunctions
• Flat band topology of magic angle graphene on a transition metal dichalcogenide
• Layer pseudospin dynamics and genuine non-Abelian Berry phase in inhomogeneously strained moiré pattern
• Twist versus heterostrain control of optical properties of moiré exciton minibands
• Strain-induced activation of chiral-phonon emission in monolayer WS${}_2$
• Tight-binding Piezoelectric Theory and Electromechanical Coupling Correlations for Transition Metal Dichalcogenide Monolayers
• Local tuning of WS2 photoluminescence using polymeric micro-actuators in a monolithic van der Waals heterostructure
• Impact of atomic reconstruction on optical spectra of twisted TMD homobilayers
• Moiré effects in graphene--hBN heterostructures
• Strain field in graphene induced by nanopillar mesh
• Interlayer electric multipoles induced by in-plane field from quantum geometric origins
• Semiconductor Bloch equation analysis of optical Stark and Bloch-Siegert shifts in monolayers WSe${}_2$ and MoS${}_2$
• Geometric band properties in strained monolayer transition metal dichalcogenides using simple band structures
• Effects of Structural Distortions on the Electronic Structure of T-type Transition Metal Dichalcogenides
• Moiré Band Engineering in Twisted Trilayer WSe2
• Anomalous magneto-optical response and chiral interface of dipolar excitons at twisted valleys
• Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• Spin polarization in Lateral two-dimensional Heterostructures
• Microscopic theory for electron-phonon coupling in twisted bilayer graphene