相关论文: Reduced work function of graphene by metal adatoms
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…
Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how boron doping of…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
Recently, we have reported theoretical studies (J. Chem. Phys. 129, 054703, 2008 and J. Chem. Phys. 130, 086101, 2009) on the rate of energy transfer from an electronically excited molecule to graphene. It was found that graphene is a very…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Doping of the graphene lattice with transition metal atoms resulting in high magnetic anisotropy energy (MAE) is an important goal of materials research owing to its potential application in spintronics. In this article, by using…
Layered electrides, as typified by Ca$_2$N, are a new class of quasi-two-dimensional materials with low work functions. Using first-principles calculations, we have shown that a graphene layer deposited on Ca$_2$N is doped to $n=5\times…
The $\pi$-electronic structure of graphene in the presence of a modulated electric potential is investigated by the tight-binding model. The low-energy electronic properties are strongly affected by the period and field strength. Such a…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
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.…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
Early experiments on alkali-doped graphene demonstrated that the dopant adatoms modify the conductivity of graphene significantly, as extra carriers enhance conductivity while Coulomb scattering off the adatoms suppresses it. However,…
Density functional calculations are used to explain the charge transfer doping mechanism by which species physisorptively bonded to graphene can increase its free hole or electron density, without giving rise to defects, and thus maintain a…
Chemical functionalization of graphene modifies the local electron density of the carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of…
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…
Chemically doped graphene could support plasmon excitations up to telecommunication or even visible frequencies. Apart from that, the presence of dopant may influence electron scattering mechanisms in graphene and thus impact the plasmon…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
The experimental availability of ultra-high-mobility samples of graphene opens the possibility to realize and study experimentally the "hydrodynamic" regime of the electron liquid. In this regime the rate of electron-electron collisions is…
The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of…