Related papers: Interfacial interactions between local defects in …
We present an orbital-resolved density functional theory study on the electronic properties of hydrogen and lithium intercalated graphene grown on the Si face of SiC. Starting from the $(6\sqrt3\times6\sqrt3)R30^{\circ}$ surface…
This work presents a survey of mechanical models describing van der Waals interactions between 2D materials, encompassing both continuous elastomer-like materials and discrete (crystalline) 2D materials such as graphene. These interactions…
We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic and pyridinic nitrogen, by means of the van der Waals density functional. We found that the local nitrogen…
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 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…
Even weak van der Waals (vdW) adhesion between two-dimensional solids may perturb their various materials properties owing to their low dimensionality. Although the electronic structure of graphene has been predicted to be modified by the…
We examine the competition between adhesive and bending energies for few-layered graphene samples placed on rigid, microscale-corrugated substrates. Using atomic force microscopy, we show that the graphene undergoes a sharp "snap-through"…
We report a method that uses van der Waals interactions to transfer continuous, high-quality graphene films from Ge(110) to a different substrate held by hexagonal boron nitride carriers in a clean, dry environment. The transferred films…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on…
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…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
The van der Waals interaction between a lipid membrane and a substrate covered by a graphene sheet is investigated using the Lifshitz theory. The reflection coefficients are obtained for a layered planar system submerged in water. The…
The mobility of graphene transferred on a SiO2/Si substrate is limited to ~10,000 cm2/Vs. Without understanding the graphene/SiO2 interaction, it is difficult to improve the electrical transport properties. Although surface structures on…
As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…
We use first-principles simulations to investigate the topological properties of Bi$_2$Se$_3$ thin films deposited on amorphous SiO2, Bi$_2$Se$_3$/a-SiO$_2$, which is a promising substrate for topological insulator (TI) based device…
We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…
The tunability of the dielectric properties induced by the substrate driven interactions (SDI) and the exchange field (M) due to the ferro-magnetic impurities in graphene monolayer on transition metal dichalcogenide (TMDC) (viz., XY2 , X =…
Epitaxial graphene, grown on SiC(0001) surface, has been widely studied both experimentally and theoretically. It was found that first epitaxial graphene layer in such structures is a buffer layer i.e. there are no characteristic Dirac…