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Water-in-Salt-Electrolytes (WiSEs) are an exciting class of concentrated electrolytes finding applications in energy storage devices because of their expanded electrochemical stability window, good conductivity and cation transference…
Two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDCs) in the 2H or 1T crystal phases, are promising (electro)catalyst candidates due to their high surface to volume ratio and composition of low-cost, abundant…
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.…
Metal-based electronics is attractive for fast and radiation-hard electronic circuits and remains one of the longstanding goals for researchers. The emergence of 1T-TaS$_2$, a layered material exhibiting strong charge density wave (CDW)…
Photonics has been revolutionized by breakthroughs in optical metasurfaces and layered two-dimensional materials. Yet, integrating these two fields in a singular system has remained challenging. Here, we introduce the concept of van der…
Building two-dimensional (2D) van der Waals (vdW) heterostructures and enhancing their properties through strain engineering unlocks new applications for their constituent materials. In this study, we present a comprehensive…
We report on the experimental demonstration of atomically thin molybdenum disulfide (MoS2)-graphene van der Waals (vdW) heterostructure nanoelectromechanical resonators with ultrawide frequency tuning. With direct electrostatic gate tuning,…
The investigation of 2D van der Waals (vdW) materials is a vibrant, fast moving and still growing interdisciplinary area of research. 2D vdW materials are truly 2D crystals with strong covalent in-plane bonds and weak van der Waals…
Van der Waals (vdW) heterostructures, which combine bi-dimensional materials of different properties, enable a range of quantum phenomena. Here, we present a comparative study between the electronic properties of mono- and bi-layer of…
Integration of two-dimensional (2D) van der Waals (vdWs) materials with non-2D materials to realize mixed-dimensional heterostructures has potential for creating functional devices beyond the reach of existing materials and has long been a…
Recently, 2D JTMDs with asymmetric electronic structures are inviting an intense research interest in modern science and technology. Using the first principles-based periodic hybrid dispersion-corrected Density Functional Theory (DFT-D)…
Semiconducting two-dimensional materials and their heterostructures gained a lot of interest for applications as well as fundamental studies due to their rich optical properties. Assembly in van der Waals heterostacks can significantly…
The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and…
Twisted van der Waals heterostructures have latterly received prominent attention for their many remarkable experimental properties, and the promise that they hold for realising elusive states of matter in the laboratory. We propose that…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Two-dimensional transition metal dichalcogenide (TMD) interfaces offer a versatile platform for studying emergent quantum phenomena and enabling novel device functionalities. When distinct TMD monolayers are stacked vertically or laterally…
There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…
The large volume change of the silicon (Si) during lithiation and delithiation process has long been a problem impeding its application as one of the most promising anode materials for LIBs. In this paper, we proposed a conceptually new…
Using first-principles calculations, we study the structural and electronic properties of the bilayer SnS/graphene, bilayer SnS/bilayer graphene (AA-stacked), bilayer SnS/bilayer graphene (AB-stacked) and monolayer SnS/graphene/monolayer…