相关论文: Diffusion of fluorine adatoms on doped graphene
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
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…
In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the reduction of the work function. In general, the work function…
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…
Density functional theory calculations suggest a pronounced hole electron doping asymmetry in a single layer graphene. It turns out that a single graphene sheet can sustain doping levels up to 0.1 holes or up to a remarkably large 1.9…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
We study how the Fermi energy of a graphene monolayer separated from a conducting substrate by a dielectric spacer depends on the properties of the substrate and on an applied voltage. An analytical model is developed that describes the…
We have studied the graphene/gold interface by means of density functional theory (DFT) and scanning tunneling spectroscopy (STS). Weak interaction between graphene and the underlying gold surface leaves unperturbed Dirac cones in the…
Kinetics of vacancy defect in graphene drives structural modifications leading to disorder, multi-vacancy complex and edge reconstruction. Within the first-principles calculations, we study the dynamic Jahn-Teller distortion and diffusion…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
The doping efficiency of lithium deposited at cryogenic temperatures on epitaxial and CVD monolayer graphene has been investigated under ultra-high vacuum conditions. Change of charge carrier density was monitored by gate voltage shift of…
The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study…
The thermal conductivity of doped graphene flake of finite size is investigated with emphasis on the influence of mass of substituting atoms on this property. It is shown that the graphene doping by small concentrations of relatively heavy…
Graphene phonons are measured as a function of electron doping via the addition of potassium adatoms. In the low doping regime, the in-plane carbon G-peak hardens and narrows with increasing doping, analogous to the trend seen in graphene…
We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in…
The temperature dependence of electric transport properties of single-layer and few-layer graphene at large charge doping is of great interest both for the study of the scattering processes dominating the conductivity at different…