Interlayer couplings in homobilayer structures of MSi2X4 (M = Mo/W, X = N/P/As)

Abstract

We investigated the interlayer coupling effect in homobilayer structures of MSi2X4 with M = Mo/W and X = N/P/As. Through the combination of first-principles calculations and analytical formulations, the equilibrium interlayer distance, layer energy difference and interlayer hopping strength are obtained for all six MSi2X4 materials, which are found to be insensitive to the type of M atom but differ significantly between X = N and X = P/As. In homobilayers with close to 0° twist angles, the interlayer charge redistribution introduces a stacking-dependent interlayer electrostatic potential with a magnitude reaching 0.1 eV in MSi2N4, suggesting that it can be an excellent candidate for studying the sliding ferroelectricity. The interlayer hopping strengths are found to be as large as several tens meV at valence band maxima positions K and Γ, and ~ 1 meV at the conduction band edge K. The resultant layer-hybridizations vary in a large range under different stacking registries, which can be used to simulate honeycomb lattice models with both trivial and non-trivial band topologies.

References in corpus (40)

• Electric Field Effect in Atomically Thin Carbon Films
• Two-Dimensional Material Nanophotonics
• Observation of Moiré Excitons in WSe2/WS2 Heterostructure Superlattices
• Optical detection of Mott and generalized Wigner crystal states in WSe2/WS2 moiré superlattices
• Magic continuum in twisted bilayer WSe2
• Stacking-engineered ferroelectricity in bilayer boron nitride
• Interfacial Ferroelectricity by van-der-Waals Sliding
• Signatures of Fractional Quantum Anomalous Hall States in Twisted MoTe2 Bilayer
• Observation of Fractionally Quantized Anomalous Hall Effect
• Abundance of correlated insulating states at fractional fillings of WSe${}_2$/WS${}_2$ moiré superlattices
• Continuum Model of the Twisted Bilayer
• Moiré excitons: from programmable quantum emitter arrays to spin-orbit coupled artificial lattices
• Interfacial ferroelectricity in rhombohedral-stacked bilayer transition metal dichalcogenides
• Integer and fractional Chern insulators in twisted bilayer MoTe2
• Moiré superlattice in a MoSe${}_2$/hBN/MoSe${}_2$ heterostructure: from coherent coupling of inter- and intra-layer excitons to correlated Mott-like states of electrons
• Observation of integer and fractional quantum anomalous Hall effects in twisted bilayer MoTe2
• Interfacial ferroelectricity in marginally twisted 2D semiconductors
• Continuous Mott transition in semiconductor moiré superlattices
• Correlated Insulating States at Fractional Fillings of the WS2/WSe2 Moiré Lattice
• Charge-polarized interfacial superlattices in marginally twisted hexagonal boron nitride
• MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic, optical, and photocatalytic properties
• Stripe phases in WSe2/WS2 moiré superlattices
• Van der Waals Heterostructure Polaritons with moiré-Induced Nonlinearity
• Valley-dependent properties of monolayer MoSi${}_2$N${}_4$, WSi${}_2$N${}_4$ and MoSi${}_2$As${}_4$
• Interlayer coupling in commensurate and incommensurate bilayer structures of transition metal dichalcogenides
• Broken mirror symmetry in excitonic response of reconstructed domains in twisted MoSe${}_2$/MoSe${}_2$ bilayers
• Quantum Nanophotonics in Two-Dimensional Materials
• Giant Stark splitting of an exciton in bilayer MoS${}_2$
• Controlling interlayer excitons in MoS2 layers grown by chemical vapor deposition
• Valley pseudospin in monolayer MoSi2N4 and MoSi2As4
• Highly nonlinear dipolar exciton-polaritons in bilayer MoS${}_2$
• Excitonic and valleytronic signatures of correlated states at fractional fillings of a moiré superlattice
• Optical signatures of charge order in a Mott-Wigner state
• Dipolar and magnetic properties of strongly absorbing hybrid interlayer excitons in pristine bilayer MoS${}_2$
• Protected valley states and generation of valley- and spin-polarized current in monolayer MA2Z4
• Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi${}_2$N${}_4$
• Nonlinear interactions of dipolar excitons and polaritons in MoS2 bilayers
• Electronic properties and quasi-particle model of monolayer MoSi${}_2$N${}_4$
• Highly Tunable and Strong Bound Exciton in MoSi2N4 via Strain Engineering
• Dipolar interactions enhanced by two-dimensional dielectric screening in few-layer van der Waals structures