Related papers: Inter-layer Potential for Hexagonal Boron Nitride
In this work, we present an empirical force field for hexagonal boron nitride (hBN) monolayers, derived via a bottom-up strategy from first principles calculations. We aim to deliver a simple analytical force field for boron nitride which…
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…
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…
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…
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 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…
This study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals (vdW) interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the strongly…
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…
Lateral superlattices in 2D materials are emerging as a powerful platform for exploring novel quantum phenomena, which can be realized through the proximity coupling in forming moir\'e pattern with another layer. This approach, however, is…
Graphite and hexagonal boron nitride (h-BN) are two prominent members of the family of layered materials possessing a hexagonal lattice. While graphite has non-polar homo-nuclear C-C intra-layer bonds, h-BN presents highly polar B-N bonds…
Hexagonal boron nitride (h-BN) is a promising two-dimensional insulator with a large band gap and low density of charged impurities that is isostructural and isoelectronic with graphene. Here we report the chemical and atomic-scale…
Hexagonal boron nitride (h-BN) is a prominent member in the growing family of two-dimensional materials with potential applications ranging from being an atomically smooth support for other 2D materials to templating growth of molecular…
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…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
The scalable synthesis of two-dimensional (2D) hexagonal boron nitride (h-BN) is of great interest for its numerous applications in novel electronic devices. Highly-crystalline h-BN films, with single-crystal sizes up to hundreds of…
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…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
We show that hexagonal boron nitride (hBN), a two-dimensional insulator, when subjected to an external superlattice potential forms a new paradigm for electrostatically tunable excitons in the near- and mid-ultraviolet (UV). The imposed…
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like…
The production of high-quality two-dimensional (2D) materials is essential for the ultimate performance of single layers and their hybrids. Hexagonal boron nitride (h-BN) is foreseen to become the key 2D hybrid and packaging material since…