Related papers: Dynamics of Graphene/Al Interfaces using COMB3 Pot…
This paper outlines a new approach to designing tunable electromagnetic (EM) graphene-based metasurfaces using convolutional neural networks (CNNs). EM metasurfaces have previously been used to manipulate EM waves by adjusting the local…
We study the effects of the interaction between electrons and holes on the conductance G of quasi-one-dimensional graphene systems. We first consider as a benchmark the limit in which all interactions are negligible, recovering the…
Chemical and structural diversity present in hexagonal boron nitride ((h-BN) and graphene hybrid nanostructures provide new avenues for tuning various properties for their technological applications. In this paper we investigate the…
We showed how a structural modification of graphene, which gives a carbon allotrope graphyne, can induce an energy gap at the K point of the Brillouin zone. Upon adsorption on metallic surfaces, the same mechanism is responsible for the…
By bridging graphene and benzene through a well-defined sequence of polycyclic aromatic hydrocarbons and their inherent shell structure, J. Phys. Chem. C, 2018, 122, 17526, it is shown that graphene is actually a coherent arrangement of…
Controlled defect creation is a prerequisite for the detailed study of disorder effects in materials. Here, we irradiate a graphene/Ir(111)-interface with low-energy Ar+ to study the induced structural changes. Combining computer…
We demonstrate the first successful functionalization of epitaxial three-dimensional graphene with metal nanoparticles. The functionalization is obtained by immersing the 3D graphene in a nanoparticle colloidal solution. This method is…
A new type of self-similar potential is used to study a multibarrier system made of graphene. Such potential is based on the traditional middle third Cantor set rule combined with a scaling of the barriers height. The resulting transmission…
Graphene, a two-dimensional (2D) material with unique electronic properties, appears to be an ideal object for the application of surface-science methods. Among them, a family of scanning probe microscopy methods (STM, AFM, KPFM) and the…
After the discovery of graphene and its many fascinating properties, there has been a growing interest for the study of "artificial graphenes". These are totally different and novel systems which bear exciting similarities with graphene.…
The effective interaction between resonant magnetic Anderson impurities in graphene, mediated by conduction electrons, is studied as a function of the strength of the onsite energy level of the impurities and the amplitude of coupling to…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Graphene (G) is a two-dimensional material with exceptional sensing properties. In general, graphene gas sensors are produced in field effect transistor configuration on several substrates. The role of the substrates on the sensor…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
Time kinetics of interaction of natural graphite (GR) to colloidal graphene (G) collagen (C) nanocomposites was studied at ambient conditions, and observed that just one day at ambient conditions is enough to form colloidal graphene…
To achieve high thermal conductivity (k) of polymer graphene nanocomposites, it is critically important to achieve efficient thermal coupling between graphene and its surrounding polymers through effective functionalization schemes. In this…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
We theoretically study the efficiency limits and performance characteristics of few-layer graphene-semiconductor solar cells (FGSCs) based on a Schottky contact device structure. We model and compare the energy conversion efficiency of…