相关论文: Tuning hydrogen adsorption on graphene by gate vol…

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…

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, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art first principles methods within the framework of density functional theory (DFT). Four different methods are employed to describe…

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…

Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…

The electronic and transport properties of graphene modulated by magnetic barrier arrays are derived for finite temperature. Prominent conductance gaps, originating from quantum interference effects are found in the periodic array case.…

The anchoring of benzene molecules on lithium adsorption sites at the surface of graphene and nanoribbons thereof are investigated. The effects of adsorbate densities, specific adsorption locations, and spin states on the structural…

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…

We investigate molecular adsorption doping by electron withdrawing NO2 and electron donating NH3 on epitaxial graphene grown on C-face SiC substrates. Amperometric measurements show conductance changes upon introduction of molecular…

The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…

We use the non-interacting tight-binding model to study the effect of isolated hydrogen adsorbates on the quasiparticle spectra of single-layer graphene. Using the Green's function approach, we obtain analytic expressions for the local…

The tight-binding model of a graphene bilayer is used to find the gap between the conduction and valence bands, as a function of both the gate voltage and as the doping by donors or acceptors. The total Hartree energy is minimized and the…

Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are no less than the phonon scatterings by other phonons. With…

Controlling the type and density of charge carriers by doping is the key step for developing graphene electronics. However, direct doping of graphene is rather a challenge. Based on first-principles calculations, a concept of overcoming…

The design and production of novel 2-dimensional materials has seen great progress in the last decade, prompting further exploration of the chemistry of such materials. Doping and hydrogenating graphene is an experimentally realised method…

In this paper we report phase modulation obtained by inducing a capacitive charge on graphene layers embedded in the core of a waveguide. There is a biasing regime in which graphene absorption is negligible but large index variations can be…

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…

We report on the temperature dependent electron transport in graphene at different carrier densities $n$. Employing an electrolytic gate, we demonstrate that $n$ can be adjusted up to 4$\times10^{14}$cm$^{-2}$ for both electrons and holes.…

A principle of enhancement CO adsorption was developed theoretically by using density functional theory through doping Al into graphene. The results show that the Al doped graphene has strong chemisorption of CO molecule by forming Al-CO…

The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86…