Related papers: Graphene on Ir(111) surface: From van der Waals to…
Research on two-dimensional materials has expanded over the past two decades to become a central theme in condensed matter research today. Significant advances have been made in the synthesis and subsequent reassembly of these materials…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
Van der Waals (vdW) heterostructures, which are produced by the precise assemblies of varieties of two-dimensional (2D) materials, have demonstrated many novel properties and functionalities. Here we report a nano-plasmonic study of vdW…
Graphene/MoS$_2$ van der Waals (vdW) heterostructures have promising technological applications due to their unique properties and functionalities. Many experimental and theoretical research groups across the globe have made outstanding…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
Van der Waals heterostructures display a rich variety of unique electronic properties. To identify novel transport mechanisms, nonlocal measurements have been widely used, wherein a voltage is measured at contacts placed far away from the…
Few-layer graphene is a layered carbon material with covalent bonding in the layers and weak van der Waals interactions between the layers. The interlayer energy is more than two orders of magnitude smaller than the intralayer one, which…
We propose and evaluate the graphene layer (GL) infrared photodetectors (GLIPs) based on the van der Waals (vdW) heterostructures with the radiation absorbing GLs. The operation of the GLIPs is associated with the electron photoexcitation…
Graphene monolayers supported on oxide substrates have been demonstrated with superior charge mobility and thermal transport for potential device applications. Morphological corrugation can strongly influence the transport properties of the…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
Employing density-functional calculations we study single and double graphene layers on Si- and C-terminated 1x1-6H-SiC surfaces. We show that, in contrast to earlier assumptions, the first carbon layer is covalently bonded to the…
The spin and valley polarizations and plasmonics in Van der Waals heterostructures of strained graphene monolayer on 2D transition metal dichalcogenide (GrTMD) substrate are reported in this communication. The substrate induced interactions…
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…
The large-scale production of graphene monolayer greatly relies on epitaxial samples which often display stress-relaxation features in the form of wrinkles. Wrinkles of graphene on Ir(111) are found to exhibit a fairly well ordered…
The recent non-local correlation functional of Vydrov and van Voorhis[J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in…
We present a structural analysis of the multi-layer graphene-4HSiC(000-1}) system using Surface X-Ray Reflectivity. We show for the first time that graphene films grown on the C-terminated (000-1}) surface have a graphene-substrate bond…
We investigate interlayer adhesion and relaxation at interfaces between graphene and hexagonal boron nitride (hBN) monolayers in van der Waals heterostructures. The adhesion potential between graphene and hBN is calculated as a function of…