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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 report the synthesis of single and bi layer graphene films by low pressure chemical vapor deposition technique on Cu and Au substrates. The as grown films were characterized by transmission electron microscopy, scanning electron…
Comprehensive first-principles calculations are performed on diverse arrangements of relevant chemical defects in fluorographene to provide accurate microscopic insights into the process of graphene fluorination. The minimum energy paths…
The sensitivity of graphene to the surrounding environment is given by its {\pi} electrons, which are directly exposed to molecules in the ambient. The high sensitivity of graphene to the local environment has shown to be both advantageous…
The electronic and structural properties of (i) boron doped graphene sheets, and (ii) the chemisorption processes of hydrogen adatoms on the boron doped graphene sheets have been examined by {\it ab initio} total energy calculations.
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
The electrical potential on the surface of $\sim 300$ nm thick SiO$_2$ grown on single crystalline Si substrates has been characterized at ambient conditions using electric field microscopy. Our results show an inhomogeneous potential…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
Low-energy ion beam modification was proposed to create graphene on the top of the insulated diamond-like carbon films. In such low-temperature fabrication process the surface of the amorphous carbon could crystallize to graphene as a…
Graphene consists of single or few layers of crystalline ordered carbon atoms. Its visibility on oxidized silicon (Si/SiO\_2) enabled its discovery and spawned numerous studies of its unique electronic properties. The combination of…
We study the optical contrast for single and multilayer graphene deposited on a Au/SiO2/Si substrate. Our results prove that optical microscopy allows for easy and quick localization, identification and counting of graphene layers.…
Single-layer graphene exhibits exceptional mechanical properties attractive for optomechanics: it combines low mass density, large tensile modulus, and low bending stiffness. However, at visible wavelengths, graphene absorbs weakly and…
First-principles calculations reported here illuminate the effects of the interfacial properties of $\alpha$-Al$_{2}$O$_{3}$ and graphene, with emphasis on the structural and electronic properties. Various contact interfaces and different…
The hexagonal structure of graphene gives rise to the property of gas impermeability, motivating its investigation for a new application: protection of semiconductor photocathodes in electron accelerators. These materials are extremely…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
Graphene oxide (GO) raised substantial interest in the last two decades thanks to its unique properties beyond those of pristine graphene, including electronic energy band-gap, hydrophilic behavior and numerous anchoring sites required for…
The discovery of fullerenes has stimulated extensive exploration of the resulting behavior of adsorbed films. Our study addresses the planar substrates graphene-fluoride (GF) and graphane (GH) in comparison to graphene. We present initial…
In$_2$O$_3$-based catalysts have shown high activity and selectivity for CO$_2$ hydrogenation to methanol, however the origin of the high performance of In$_2$O$_3$ is still unclear. To elucidate the initial steps of CO$_2$ hydrogenation…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
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…