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Atomically thin monolayers of graphene show excellent electronic properties which have led to a great deal of research on their use in nanoscale devices. However, heat management of such nanoscale devices is essential in order to improve…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
The recently discovered spin defects in hexagonal boron nitride (hBN), a layered van der Waals material, have great potential in quantum sensing. However, the photoluminescence and the contrast of the optically detected magnetic resonance…
Machine elements and mechanical components have often surfaces with anisotropic roughness, which may result from the machining processes, e.g. grinding, or from wear. Hence, it is important to understand how surface roughness anisotropy…
Electrochemical intercalation is a powerful method for tuning the electronic properties of layered solids. In this work, we report an electro-chemical strategy to controllably intercalate lithium ions into a series of van der Waals (vdW)…
Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal composites of boron nitride and graphene, with a goal to uncover the role of the…
Two-dimensional (2D) materials such as graphene and hexagonal boron nitride (hBN) provide a versatile platform for quantum electronics. Experiments generally require encapsulating graphene within hBN flakes, forming a protective van der…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…
In the wide world of 2D materials, hexagonal boron nitride (hBN) holds a special place due to its excellent characteristics. In addition to its thermal, chemical and mechanical stability, hBN demonstrates high thermal conductivity, low…
We study the behaviour of the non-retarded van der Waals force between a planar substrate and a single-walled carbon nanotube, assuming that the system is immersed in a liquid medium which exerts hydrostatic pressure on the tube's surface,…
Wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces, however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In…
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions near the interface. It is shown that, rather than the surface…
With molecular simulation for water and a tunable hydrophobic substrate, we apply the instantaneous interface construction [A. P. Willard and D. Chandler, J. Phys. Chem. B, 114, 1954 (2010)] to examine the similarity between a water-vapor…
Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, have exhibited promising application prospect in biology. Nonetheless, the wetting and diffusive properties of bio-fluids on phosphorene are still elusive. In this study,…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmetry, and the total delocalization energy at the water/air…
Liquid crystals alignment on 2D materials is known due to their intrinsic van der Waals interaction. Here, we demonstrate that direction of electric field can tune the alignment of liquid crystal adsorbed on 2D surface. Due to degeneracy of…
Atomically thin two-dimensional (2D) hexagonal boron nitride (hBN) has emerged as an essential material for the encapsulation layer in van der Waals heterostructures and efficient deep ultra-violet optoelectronics. This is primarily due to…
Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and…
Screening in reduced dimensions has strong consequences on the electronic properties in van der Waals semiconductors, impacting the quasiparticle band gap and exciton binding energy. Screening in these materials is typically treated…