Related papers: Anisotropic Interfacial Force Field for Interfaces…
Hexagonal boron nitride (hBN) and black phosphorus (bP) are crystalline materials that can be seen as ordered stackings of two-dimensional layers, which lead to outstanding anisotropic physical properties. The knowledge of the thermal…
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…
Mesoscale water-hydrophobic interfaces are of fundamental importance in multiple disciplines, but their molecular properties have remained elusive for decades due to experimental complications and alternate theoretical explanations.…
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…
Optically active spin defects in van der Waals materials are promising platforms for modern quantum technologies. Here we investigate the coherent dynamics of strongly interacting ensembles of negatively charged boron-vacancy…
Polymer composites with thermally conductive nanoscale filler particles, such as graphene and hexagonal boron nitride (h-BN), are promising for certain heat transfer applications. While graphene-polymer composites have been extensively…
We analyse van der Waals interactions between a pair of dielectrically anisotropic plane-layered media interacting across a dielectrically isotropic solvent medium. We develop a general formalism based on transfer matrices to investigate…
Aqueous proton transport at interfaces is ubiquitous and crucial for a number of fields, ranging from cellular transport and signaling, to catalysis and membrane science. However, due to their light mass, small size and high chemical…
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…
Hyperbolic metasurfaces based on van der Waals (vdW) materials support propagation of extremely anisotropic polaritons towards nanoscale light compression and manipulation, and thus has great potential in the applications of planar…
We demonstrate that the valence energy-loss function of hexagonal boron nitride (hBN) displays a strong anisotropy in shape, excitation energy and dispersion for momentum transfer q parallel or perpendicular to the hBN layers. This is…
Integration of electrical contacts into van der Waals (vdW) heterostructures is critical for realizing electronic and optoelectronic functionalities. However, to date no scalable methodology for gaining electrical access to buried monolayer…
Spin defects in two-dimensional materials hold significant potential for quantum information technologies and sensing applications. The negatively charged boron vacancy (VB-) in hexagonal boron nitride (hBN) has attracted considerable…
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar…
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…
Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
Large, high-quality layers of hexagonal boron nitride (hBN) are a prerequisite for further advancement in scientific investigation and technological utilization of this exceptional 2D material. Here we address this demand by investigating…
Hexagonal boron nitride (BN) is widely used as a substrate and gate insulator for two-dimensional (2D) electronic devices. The studies on insulating properties and electrical reliability of BN itself, however, are quite limited. Here, we…