Modifying electronic and structural properties of 2D van der Waals materials via cavity quantum vacuum fluctuations: A first-principles QEDFT study

Abstract

Structuring the photon density of states and light-matter coupling in optical cavities has emerged as a promising approach to modifying the equilibrium properties of materials through strong light-matter interactions. In this article, we employ state-of-the-art quantum electrodynamical density functional theory (QEDFT) to study the modifications of the electronic and structural properties of two-dimensional (2D) van der Waals (vdW) layered materials by the cavity vacuum field fluctuations. We find that cavity photons modify the electronic density through localization along the photon polarization directions, a universal effect observed for all the 2D materials studied here. This modification of the electronic structure tunes the material properties, such as the shifting of energy valleys in monolayer h-BN and 2H-MoS${}_2$, enabling tunable band gaps. Also, it tunes the interlayer spacing in bilayer 2H-MoS${}_2$ and T${}_{\text{d}}$-MoTe${}_2$, allowing for adjustable ferroelectric, nonlinear Hall effect, and optical properties, as a function of light-matter coupling strength. Our findings open an avenue for engineering a broad range of 2D layered quantum materials by tuning vdW interactions through fluctuating cavity photon fields.

14 pages, 5 figures

References in corpus (39)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• 2D materials and van der Waals heterostructures
• Excitons in atomically thin transition metal dichalcogenides
• Wannier90 as a community code: new features and applications
• An optically stimulated superconducting-like phase in K3C60 far above equilibrium Tc
• Nonlinear phononics: A new ultrafast route to lattice control
• Nonthermal pathways to ultrafast control in quantum materials
• Terahertz-Field-Induced Ferroelectricity in Quantum Paraelectric SrTiO${}_3$
• Metastable ferroelectricity in optically strained $SrTi{O}_3$
• Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
• Light-induced emergent phenomena in 2D materials and topological materials
• Structure and Control of Charge Density Waves in Two-Dimensional 1T-TaS2
• Cavity Quantum Materials
• Strongly-Correlated Electron-Photon Systems
• Quantum Electrodynamic Control of Matter: Cavity-Enhanced Ferroelectric Phase Transition
• Electrically tuneable nonlinear anomalous Hall effect in two-dimensional transition-metal dichalcogenides WTe2 and MoTe2
• Cavity-mediated thermal control of metal-to-insulator transition in 1T-TaS${}_2$
• Cavity control of Excitons in two dimensional Materials
• Cavity Quantum-Electrodynamical Chern Insulator: Route Towards Light-Induced Quantized Anomalous Hall Effect in Graphene
• The Ferroelectric Photo-Groundstate of SrTiO${}_3$: Cavity Materials Engineering
• A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity
• Band gap in graphene induced by vacuum fluctuations
• High quality nanocavities through multimodal confinement of hyperbolic polaritons in hexagonal boron nitride
• Floquet dynamics in light-driven solids
• Terahertz field-induced metastable magnetization near criticality in FePS3
• Manipulating Weyl quasiparticles by orbital-selective photoexcitation in WTe2
• Simulating terahertz field-induced ferroelectricity in quantum paraelectric SrTiO${}_3$
• Controlling the magnetic state of the proximate quantum spin liquid $\alpha$-RuCl${}_3$ with an optical cavity
• Weakened Topological Protection of the Quantum Hall Effect in a Cavity
• Cavity engineering of solid-state materials without external driving
• Berry Phase and Topology in Ultrastrongly Coupled Quantum Light-Matter Systems
• Optoelectronic manifestation of orbital angular momentum driven by chiral hopping in helical Se chains
• Cavity engineered phonon-mediated superconductivity in MgB${}_2$ from first principles quantum electrodynamics
• Cavity Induced Topology in Graphene
• Band nonlinearity-enabled manipulation of Dirac nodes, Weyl cones, and valleytronics with intense linearly polarized light
• Mapping light-dressed Floquet bands by highly nonlinear optical excitations and valley polarization
• Cavity-renormalized quantum criticality in a honeycomb bilayer antiferromagnet
• Equilibrium non-linear phononics by electric field fluctuations of terahertz cavities
• Multiple Photon Field-induced Topological States in Bulk HgTe