Related papers: Machine-Learning Interatomic Potential for Twisted…
Sliding ferroelectricity in bilayer hexagonal boron nitride (h-BN) offers compelling prospects for next-generation non-volatile memory, yet the atomistic dynamics of electric-field-driven polarization switching remain poorly understood.…
Twisted moir\'e supercells, which can be approximated as a combination of sliding bilayers and constitute various topologically nontrivial polarization patterns, attract extensive attention recently. However, because of the excessive size…
Twisted hexagonal boron nitride (thBN) exhibits emergent ferroelectricity due to the formation of moir\'e superlattices with alternating AB and BA domains. These domains possess electric dipoles, leading to a periodic electrostatic…
We introduce an interatomic potential for hexagonal boron nitride (hBN) based on the Gaussian approximation potential (GAP) machine learning methodology. The potential is based on a training set of configurations collected from density…
Moir\'e superlattice of twisted hexagonal boron nitride (hBN) has emerged as an advanced atomically thin van der Waals interfacial ferroelectricity platform. Nanoscale periodic ferroelectric moir\'e domains with out-of-plane potentials in…
The negatively charged boron vacancy ($\mathrm{V}_{\mathrm{B}}^-$) in hexagonal boron nitride (hBN) has garnered significant attention among defects in two-dimensional materials. This owes, in part, to its deterministic generation,…
When two-dimensional crystals are brought into close proximity, their interaction results in strong reconstruction of electronic spectrum and local crystal structure. Such reconstruction strongly depends on the twist angle between the two…
This study explores the world of across-layer sliding ferroelectricity in multilayer hexagonal boron nitride (hBN) and gallium nitride (hGaN), aiming to control out-of-plane polarization. By investigating the effects of sliding single or…
Moire superlattices (MSLs) are an emerging class of two-dimensional functional materials whose electronic states can be tuned by the twist angle between two van der Waals layers and/or the relative placement of the layers. The intriguing…
Applying long wavelength periodic potentials on quantum materials has recently been demonstrated to be a promising pathway for engineering novel quantum phases of matter. Here, we utilize twisted bilayer boron nitride (BN) as a moir\'e…
There is a large discrepancy between the experimental observations and the theoretical predictions in the morphology of hexagonal boron nitride (h-BN) nanosheets. Theoretically-predicted hexagons terminated by armchair edges are not…
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…
In twisted layered materials (t-LMs), an inter-layer rotation can break inversion symmetry and create an interfacial array of staggered out-of-plane polarization due to AB/BA stacking registries. This symmetry breaking can also trigger the…
Moir\'e superlattices formed by vertically stacking van der Waals layers host a rich variety of correlated electronic phases and function as novel photonic materials. The moir\'e potential of the superlattice, however, is fixed by the…
Here, by making use of medium and high resolution autocorrected off-axis electron holography, we directly probe the electrostatic potential as well as in-plane and out-of-plane charge delocalization at edges and steps in multilayer…
From monolayers composed of different atoms, we can build structures with spontaneous vertical polarization by conveniently stacking multiple layers. We have studied, using first-principles methods and based on modern polarization theory, a…
In binary compound 2D insulators/semiconductors such as hexagonal boron nitride (hBN), the different electron affinities of atoms can give rise to out-of-plane electric polarizations across inversion asymmetric van der Waals interface of…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
With its atomically thin structure and intrinsic ferroelectric properties, heterodeformed bilayer hexagonal boron nitride (hBN) has gained prominence in next-generation non-volatile memory applications. However, studies to date have focused…
A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic…