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Although defects on graphene can degrade electron transport and its ability for use as a protection layer, they can also be helpful to tailor the local properties or activate new sites for particular adsorbates. Here, carbon vacancy defects…
Graphene-metal compound structure has been reported as a novel and outstanding component used in electrical and optical devices. We report on a first-principles study of graphene-cu compound structure, showing its capacity of converting…
A temperature-pressure phase diagram has been generated through the study of hydrogen adsorption on the (N_4 C_3 H)_6Li_6 cluster at the B3LYP/6-31G(d) level of theory. Possibility of hydrogen storage in an associated 3D functional material…
Hydrogen (H2) is a promising carbon-neutral energy carrier. However, its deployment is limited by the lack of lightweight, reversible storage media that operate under practical conditions. Here, we establish nitrogen-doped graphdiyne…
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
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…
Graphene is a promising material for nonlinear THz applications owing to its high third-order susceptibility and tunable optical properties. Its strong nonlinear response, driven by free-carrier thermodynamics, facilitates efficient…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with their favorable cross-section for neutron scattering. At running conditions, however, there will be an…
We report macroscopic sheets of highly conductive bilayer graphene with exceptionally high hole concentrations of ~ $10^{15}$ $cm^{-2}$ and unprecedented sheet resistances of 20-25 {\Omega} per square over macroscopic scales, and obtained…
We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we find a new Br2 form where the molecule sits perpendicular to…
This work is the first step towards understanding thermionic transport properties of graphene/phosphorene/graphene van der Waals heterostructures in contact with gold electrodes by using density functional theory based first principles…
Terahertz (THz) anisotropic absorption in graphene could be significantly modified upon applying a static magnetic field on its ultra-fast 2D Dirac electrons. In general, by deriving the generalized Fresnel coefficients for monolayer…
We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…
We study the low temperature properties of a single layer of parahydrogen adsorbed on graphene, by means of Quantum Monte Carlo simulations. The computed phase diagram is very similar to that of helium on the same substrate, featuring…
Graphene has recently attracted a great deal of interest in both academia and industry because of its unique electronic and optical properties [1,2], as well as its chemical, thermal, and mechanical properties. The superb characteristics of…
Graphene has attracted a lot of research interests due to its exotic properties and a wide spectrum of potential applications. Chemical vapor deposition (CVD) from gaseous hydrocarbon sources has shown great promises for large-scale…
Hydrogen storage capacity, stability, bonding mechanism and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of first principle density functional theory (DFT). Molecular…