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Properties of semiconductors are largely defined by crystal imperfections including native defects. Van der Waals (vdW) semiconductors, a newly emerged class of materials, are no exception: defects exist even in the purest materials and…

The van der Waals (vdWs) forces between monolayers has been a unique distinguishing feature of exfoliable materials since the first isolation of graphene. However, the vdWs interaction of exfoliable materials with their substrates and how…

Assembling two-dimensional van der Waals layered materials into heterostructures is an exciting development that sparked the discovery of rich correlated electronic phenomena and offers possibilities for designer device applications.…

We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals…

The assembly of suitably designed van der Waals (vdW) heterostructures represents a new approach to produce artificial systems with engineered electronic properties. Here, we apply this strategy to realize synthetic semimetals based on vdW…

This work demonstrates high-speed 2D wall temperature measurements occurring during flame-wall interaction (FWI) within a narrow channel. Such measurements are essential to understand transient wall heat transfer and flame behavior…

Ferroelectricity in van der Waals (vdW) layered material has attracted a great deal of interest recently. CuInP$_2$S$_6$ (CIPS), the only vdW layered material whose ferroelectricity in the bulk was demonstrated by direct polarization…

Van der Waals assembly of two-dimensional (2D) crystals continue attract intense interest due to the prospect of designing novel materials with on-demand properties. One of the unique features of this technology is the possibility of…

The effect of an implicit medium on dispersive interactions of particle pairs is discussed and simple expressions for the correction relative to vacuum are derived. We show that a single point Gauss quadrature leads to the intuitive result…

Recent photoemission experiments have shown strong surface modifications in the spectra from vanadium oxides as (V,Cr)_2O_3 or (Sr,Ca)VO_3. The effective mass is enhanced at the surface and the coherent part of the surface spectrum is…

We consider potential-based interactions between beams (or fibers) and shells (or membranes) using a coarse-grained approach with focus on van der Waals attraction and steric repulsion. The involved 6D integral over volumes of a beam and a…

Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…

A new implementation is proposed for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is free from empirical parameters. With respect to the…

Graphene constitutes one of the key elements in many functional van der Waals heterostructures. However, it has negligible optical visibility due to its monolayer nature. Here we study the visibility of graphene in various van der Waals…

Negative refraction provides an attractive platform to manipulate mid-infrared and terahertz radiation for molecular sensing and thermal radiation applications. However, its implementation based on available metamaterials and plasmonic…

A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…

Van der Waals (vdWs) heterostructures assembled by stacking 2D crystal layers have proven to be a new material platform for high-performance optoelectronic applications such as thin film transistors, photodetectors, and emitters. Here, we…

We show that the quantum reflection coefficient of ultracold heavy atoms scattering off a dielectric surface can be tuned in a wide range by suitable choice of surface and environment temperatures. This effect results from a temperature…

Controlling thin film formation is technologically challenging. The knowledge of physical properties of the film and of the atoms in the surface vicinity can help improve control over the film growth. We investigate the use of the…

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…