Related papers: Graphene-hBN interlayer interactions from quantum …
An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water-graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional…
The contact strength, adhesion and friction, between graphene and an incommensurate crystalline substrate such as {\it h}-BN depends on their relative alignment angle $\theta$. The well established Novaco-McTague (NM) theory predicts for a…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum…
We discuss the quantum Hall effect of bilayer graphene with finite gate voltage where the Fermi energy exceeds the interlayer hopping energy. We calculated magnetic susceptibility, diagonal and off-diagonal conductivities in…
The effect of an hexagonal boron nitride (hBN) layer close aligned with twisted bilayer graphene (TBG) is studied. At sufficiently low angles between twisted bilayer graphene and hBN, $\theta_{hBN} \lesssim 2^\circ$, the graphene electronic…
Polymer composites with thermally conductive nanoscale filler particles, such as graphene and hexagonal boron nitride (h-BN), are promising for certain heat transfer applications. While graphene-polymer composites have been extensively…
The interfacial coupling between electrons and magnons in adjacent layers can mediate an attractive electron-electron interaction and induce superconductivity. We consider magic-angle twisted bilayer graphene sandwiched between two…
We review field theoretical studies dedicated to understanding the effects of electron-electron interaction in graphene, which is characterized by gapless bands, strong electron-electron interactions, and emerging Lorentz invariance deep in…
For a system of two spatially separated monoatomic graphene layers encapsulated in hexagonal boron nitride, we consider the drag effect between charge carriers in the Fermi liquid regime. Commonly, the phenomenon is described in terms of an…
In this work, results are presented of Hybrid-Monte-Carlo simulations of the tight-binding Hamiltonian of graphene, coupled to an instantaneous long-range two-body potential which is modeled by a Hubbard-Stratonovich auxiliary field. We…
The computational research that will be presented compares the coherent states of multiple layer graphene versus the coherent states of lithium ions diffused within this multilayer graphene. Unlike the prevailing research on graphene…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…
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…
We report on Hybrid-Monte-Carlo simulations of the tight-binding model with long-range Coulomb interactions for the electronic properties of graphene. We investigate the spontaneous breaking of sublattice symmetry corresponding to a…
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to "anchor" the layers…
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like…
The discoveries of numerous exciting phenomena in twisted bilayer graphene (TBG) are stimulating significant investigations on moir\'e structures that possess a tunable moir\'e potential. Optical response can provide insights into the…
High mobility single and few-layer graphene sheets are in many ways attractive as nanoelectronic circuit hosts but lack energy gaps, which are essential to the operation of field-effect transistors. One of the methods used to create gaps in…
We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with…