Related papers: Anisotropic Interfacial Force Field for Interfaces…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
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…
The air-water interface plays a crucial role in many aspects of science, because of its unique properties, such as a two-dimensional hydrogen bond (HB) network and completely different HB dynamics compared to bulk water. However, accurately…
We investigate interlayer adhesion and relaxation at interfaces between graphene and hexagonal boron nitride (hBN) monolayers in van der Waals heterostructures. The adhesion potential between graphene and hBN is calculated as a function of…
Hexagonal boron nitride (h-BN), one of the hallmark van der Waals (vdW) layered crystals with an ensemble of attractive physical properties, is playing increasingly important roles in exploring two-dimensional (2D) electronics, photonics,…
Mineralization of bone and teeth involves interactions between biomolecules and hydroxyapatite. Associated complex interfaces and processes remain difficult to analyze at the 1 to 100 nm scale using current laboratory techniques, and prior…
Due to the chemical inertness of 2D hexagonal-Boron Nitride (h-BN), few atomic-layer h-BN is often used to encapsulate air-sensitive 2D crystals such as Black Phosphorus (BP). However, the effects of h-BN on Schottky barrier height, doping…
Defects in hexagonal boron nitride (hBN), a two-dimensional van der Waals material, have raised wide range interest for its potential in various quantum applications. Due to hBN's 2D nature, spin center in hBN can be engineered in close…
A global trend to miniaturization and multiwavelength performance of nanophotonic devices drives research on novel phenomena, such as bound states in the continuum and Mietronics, as well as the survey for high-refractive index and strongly…
An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX2 where M = Mo, W and X = S, Se) is presented. The force field is…
Understanding water behaviour on 2D materials is crucial for sensing, microfluidics, and tribology. While water/graphene interactions are well studied, water on hexagonal boron nitride (h-BN) remains largely unexplored. Despite structural…
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…
We argue that the kosmotropes remain strongly hydrated in the vicinity of a hydrophobic surface, while the chaotropes lose their hydration shell and can become adsorbed to the interface. The mechanism of adsorption is still a subject of…
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity properties, and extreme hardness. Yet, the relative thermodynamic…
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and…
Van der Waals interactions between flat surfaces in uniaxial anisotropic media are investigated in the nonretarded limit. The main focus is the effect of nonzero tilt between the optical axis and the surface normal on the strength of van…
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It is shown that the use of the experimental interlayer…
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…
The concept of optically addressable spin states of deep level defects in wide band gap materials is successfully applied for the development of quantum technologies. Recently discovered negatively charged boron vacancy defects (VB) in…
Electrostatic interactions in nanoscale systems can influence the heat transfer mechanism and interfacial properties. This study uses molecular dynamics simulations to investigate the impact of various electrostatic interactions on the…