Related papers: Stacking and Registry Effects in Layered Materials…
The relative orientation of successive sheets, i.e. the stacking sequence, in layered two-dimensional materials is central to the electronic, thermal, and mechanical properties of the material. Often different stacking sequences have…
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…
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…
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…
Recently, the in-plane thermal transport in van der Waals (vdW) materials such as graphene, hexagonal boron nitride (h-BN), and transition metal dichalcogenides (TMDs) has been widely studied. Whereas, the cross-plane one is far from…
Van der Waals structures present a unique opportunity for tailoring material interfaces and integrating photonic functionalities. By precisely manipulating the twist angle and stacking sequences, it is possible to elegantly tune and…
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…
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where long-range moir\'e patterns arise due to small lattice constant…
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…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
The stacking orders in layered hexagonal boron nitride bulk and bilayers are studied using high-level ab initio theory (local second-order Moller-Plesset perturbation theory, LMP2). Our results show that both electrostatic and London…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion…
Van der Waals heterostructures are at the forefront in materials heterostructure engineering, offering the ultimate control in layer selectivity and capability to combine virtually any material. Hexagonal boron nitride (hBN), the most…
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…
Van der Waals heterostructures are promising for adding new functionalities to two-dimensional materials. In this study, we focus on single photon emitters hosted in one layer and adjacent to other insulating two-dimensional material.…
Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such mixed…
Heterostructures made of stacked 2D materials with different electronic properties are studied for their potential in creating multifunctional devices. Graphene (G) and hexagonal boron nitride (h-BN) van der Waals (vdW) systems have been…
The spatial dependence of the van der Waals (vdW) energy between graphene and hexagonal boron-nitride (h-BN) is investigated using atomistic simulations. The van der Waals energy between graphene and h-BN shows a hexagonal superlattice…
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…