Related papers: Identifying the nature of interaction between LiBH…
Principal characteristics of interlayer interaction and relative motion of hexagonal boron nitride (h-BN) layers are investigated by the first-principles method taking into account van der Waals interactions. Dependences of the interlayer…
Integration of electrical contacts into van der Waals (vdW) heterostructures is critical for realizing electronic and optoelectronic functionalities. However, to date no scalable methodology for gaining electrical access to buried monolayer…
The design of stacks of layered materials in which adjacent layers interact by van der Waals forces[1] has enabled the combination of various two-dimensional crystals with different electrical, optical and mechanical properties, and the…
The growth and exfoliation of two-dimensional (2D) materials have led to the creation of edges and novel interfacial states at the juncture between crystals with different composition or phases. These hybrid heterostructures (HSs) can be…
Lightweight 2D materials due to its large surface area are being studied for its hydrogen storage applications. The characteristics of hydrogen adsorption on the electric field-induced h-BN bilayer were investigated. The overall storage…
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…
Even if individual two-dimensional materials own various interesting and unexpected properties, the stacking of such layers leads to van der Waals solids which unite the characteristics of two dimensions with novel features originating from…
Trapped substances between a 2D crystal, such as graphene, and an atomically flat substrate, for example, hexagonal boron nitride, give rise to the formation of bubbles. We show that the size, shape and internal pressure inside these…
Fabrication of custom-built heterostructures based on stacked 2D materials provides an effective method to controllably tune electronic and optical properties. To that end, optimizing fabrication techniques for building these…
We present a study of the adsorption and diffusion of CH4, CO2 and H2 molecules in clathrate hydrates using ab initio van der Waals density functional formalism [Dion et al. Phys. Rev. Lett. 92, 246401 (2004)]. We find that the adsorption…
Highly customizable interfaces created by van der Waals stacked 2D materials provide an extremely flexible opportunity for engineering and effectively controlling material properties. The atomic-thin nature and strong scalability of…
We have calculated the density-density (Lindhard) response function of a homogeneous two-dimensional (2D) hole gas in the static (omega=0) limit. The bulk valence-band structure comprising heavy-hole (HH) and light-hole (LH) states is…
Motivated by recent experimental work on multicomponent lipid membranes supported by colloidal scaffolds, we report an exhaustive theoretical investigation of the equilibrium configurations of binary mixtures on curved substrates. Starting…
The intercalation-induced phase transition of MoS2 from the semiconducting 2H to the semimetallic 1T' phase has been studied in detail for nearly a decade; however, the effects of a heterointerface between MoS2 and other two-dimensional…
Two-dimensional (2D) materials and their heterostructures have been intensively studied in recent years due to their potential applications in electronic, optoelectronic, and spintronic devices. Nonetheless, the realization of 2D…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
The layer interdependence of transport in an undoped electron-hole bilayer (uEHBL) device was studied as a function of carrier density, interlayer electric field, and temperature. The uEHBL device consisted of a density tunable,…
Van der Waals heterostructures are promising for adding new functionalities to two-dimensional materials. In this study, we focus on single photon emitters hosted in one layer and adjacent to other insulating two-dimensional material.…
The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…