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Two-dimensional (2D) materials are categorized into van der Waals (vdW) and non-vdW types. However, no relevant descriptors have been proposed for identifying the latter. Here, we identify the non-vdW 2D materials by calculating the…

Layered materials with kagome lattice have attracted a lot of attention due to the presence of nontrivial topological bands and correlated electronic states with tunability. In this work, we investigate a unique van der Waals (vdW) material…

Three-dimensional epitaxial heterostructures are based on covalently-bonded interfaces, whereas those from 2-dimensional (2D) materials exhibit van der Waals interactions. Under the right conditions, however, material structures with mixed…

Van der Waals (vdW) materials enable nonlinear-optical engineering with unprecedented resolution: their strong second-order susceptibilities ($\chi^{(2)}$) and twist-tunable interlayer symmetry allow the effective nonlinearity to be shaped…

Three dimensional (3D) topological insulators (TIs) are an important class of materials with applications in electronics, spintronics and quantum computing. With the recent development of truly bulk insulating 3D TIs, it has become possible…

We report very simple and accurate algebraic expressions for the van der Waals (vdW) potentials and the forces between two parallel and crossed carbon nanotubes. The Lennard-Jones potential for two carbon atoms and the method of the smeared…

We report on the experimental realization of Pb1-xSnxTe pentagonal nanowires (NWs) with [110] orientation using molecular beam epitaxy techniques. Using first-principles calculations, we investigate the structural stability in NWs of SnTe…

Here, we use atomic resolution scanning transmission electron microscopy (STEM) and first principles calculations to study the atomic and electronic structure of strongly charged domain walls in $\alpha$-In$_2$Se$_3$. STEM imaging and…

Van der Waals (vdW) assembly of two-dimensional materials has been long recognized as a powerful tool to create unique systems with properties that cannot be found in natural compounds. However, among the variety of vdW heterostructures and…

This study delves into the intriguing properties of 1H/1T-TaS$_2$ van der Waals heterostructure, focusing on the transparency of the 1H layer to the Charge Density Wave of the underlying 1T layer. Despite the sizable interlayer separation…

There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…

Pristine van der Waals (vdW) interfaces between two-dimensional (2D) and other materials are core to emerging optical and electronic devices. Their direct fabrication is, however, challenged as the vdW forces are weak and cannot be tuned to…

Research on graphene and other two-dimensional atomic crystals is intense and likely to remain one of the hottest topics in condensed matter physics and materials science for many years. Looking beyond this field, isolated atomic planes can…

Van der Waals (vdW) layered materials have rather weaker interlayer bonding than the intra-layer bonding, therefore the exfoliation along the stacking direction enables the achievement of monolayer or few layers vdW materials with emerging…

Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…

The weak van der Waals interlayer interactions in the transition metal dichalcogenide (TMD) materials have created a rich platform to study their exotic electronic properties through chemical doping or physical gating techniques. We…

We study the binding energy, intertube distance and electronic structure of bundles consisting of single walled carbon nanotubes of the same chirality. We model various nanotube structures (chiralities) and orientations with van der Waals…

Mechanical confinement strategies, such as van der Waals (vdW) squeezing, have emerged as promising routes for synthesizing non-vdW two-dimensional (2D) layers, surprisingly yielding high-quality single crystals with lateral sizes…

Two-dimensional (2D) layered magnetic materials are generating a great amount of interest for the next generation of electronic devices thanks to their remarkable properties associated to spin dynamics. The recently discovered layered…

Nanobelts, nanoribbons and other quasi-one-dimensional nanostructures formed from layered, so-called, van der Waals semiconductors have garnered much attention due to their high-performance, tunable optoelectronic properties. For layered…