Moiré flat bands and antiferroelectric domains in lattice relaxed twisted bilayer hexagonal boron nitride under perpendicular electric fields
arXiv:2406.12231 · doi:10.1103/PhysRevB.110.155419
Abstract
Local interlayer charge polarization of twisted bilayer hexagonal boron nitride (t2BN) is calculated and parametrized as a function of twist angle and perpendicular electric fields through tight-binding calculations on lattice relaxed geometries Lattice relaxations tend to increase the bandwidth of the nearly flat bands, where widths smaller than 1 meV are expected for angle less than 1.08 degree for parallel BN/BN alignment, and for angle less than 1.5 degree for the antiparallel BN/NB alignment. Local interlayer charge polarization maxima of 2.6 pC/m corresponding are expected at the AB and BA stacking sites of BN/BN aligned t2BN in the long moire period limit for angle less than 1 degree, and evolves non-monotonically with a maximum of 3.5 pC/m at angle equal to 1.6 degree before reaching 2 pC/m for angle equal to 6 degree. The electrostatic potential maxima due to the t2BN are overall enhanced by 20 percentage with respect to the rigid system assuming potential modulation depths of up to 300 mV near its surface. In BN/BN aligned bilayers the relative areas of the AB or BA local stacking regions can be expanded or reduced through a vertical electric field depending on its sign.
References in corpus (18)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- A tight-binding approach to uniaxial strain in graphene
- Stacking-engineered ferroelectricity in bilayer boron nitride
- Interfacial Ferroelectricity by van-der-Waals Sliding
- Interfacial ferroelectricity in rhombohedral-stacked bilayer transition metal dichalcogenides
- Origin of band gaps in graphene on hexagonal boron nitride
- Charge-polarized interfacial superlattices in marginally twisted hexagonal boron nitride
- Numerical studies of confined states in rotated bilayers of graphene
- Imaging moiré flat bands in 3D reconstructed WSe2/WS2 superlattices
- Band topology, Hubbard model, Heisenberg model, and Dzyaloshinskii-Moriya interaction in twisted bilayer WSe
- Nonlinear twistoptics at symmetry-broken interfaces
- Double moiré with a twist: super-moiré in encapsulated graphene
- Universal superlattice potential for 2D materials from twisted interface inside h-BN substrate
- Flat bands, strains, and charge distribution in twisted-bilayer hBN
- Flat bands and chiral optical response of moiré insulators
- Moiré pattern interlayer potentials in van der Waals materials from random-phase approximation calculations
- Electronic properties of twisted bilayer graphene suspended and encapsulated with hexagonal boron nitride
- Electric field-tunable layer polarization in graphene/boron nitride twisted quadrilayer superlattices