Related papers: Slide and Twist: Manipulating Polarization in Mult…
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…
We undertook an ab-initio study of hexagonal boron nitride (hBN) sandwiched between Ni(111) layers to examine the interface of this material structure. We considered Ni(111)/hBN/Ni(111) with a slab with three Ni atomic layers to determine…
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.…
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to "anchor" the layers…
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…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
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…
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…
The two-dimensional atomically thin insulator hexagonal boron nitride (h-BN) constitutes a new paradigm in tunnel based devices. A large band gap along with its atomically flat nature without dangling bonds or interface trap states makes it…
The recently observed unconventional ferroelectricity in AB bilayer graphene sandwiched by hexagonal Boron Nitride (hBN) presents a new platform to manipulate correlated phases in multilayered van der Waals heterostructures. We present 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…
Hexagonal boron nitride (hBN) is a natural hyperbolic material that supports both volume-confined hyperbolic polaritons (HPs) and sidewall-confined hyperbolic surface polaritons (HSPs). In this work, we demonstrate effective excitation,…
Recent studies highlight the scientific importance and broad application prospects of two-dimensional (2D) sliding ferroelectrics, which prevalently exhibit vertical polarization with suitable stackings. It is crucial to understand the…
Principal characteristics of interlayer interaction and relative motion of hexagonal boron nitride (h-BN) layers are investigated by the first-principles method taking into account van der Waals interactions. Dependences of the interlayer…
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…
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…
Hexagonal boron nitride (h-BN) has long been recognized as an ideal substrate for electronic devices due to its dangling-bond-free surface, insulating nature and thermal/chemical stability. Therefore, to analyse the lattice structure and…
Very recently, ferroelectric polarization in staggered bilayer hexagonal boron nitride (BBN) and its novel sliding inversion mechanism was reported experimentally (Science 2021, 372, 1458; 2021, 372, 1462), which paves a new way to realize…
Researchers are currently exploring nanoporous two-dimensional materials, such as hexagonal boron nitride (hBN), as potential desalination membranes. Here, we study the effect of grain boundaries (GBs) and interfacial electrostatic…
Current interest in two-dimensional materials extends from graphene to others systems like single-layer hexagonal boron-nitride (h-BN), for the possibility of making heterogeneous structures to achieve exceptional properties that cannot be…