相关论文: Reduced work function of graphene by metal adatoms

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 increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…

Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…

We perform a phenomenological analysis of the problem of the electronic doping of a graphene sheet by deposited transition metal atoms, which aggregate in clusters. The sample is placed in a capacitor device such that the electronic doping…

Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…

The phase diagram of graphene decorated with magnetic adatoms distributed either on a single sublattice, or evenly over the two sublattices, is computed for adatom concentrations as low as $\sim1\%$. Within the framework of the $s$-$d$…

Transport measurements have revealed several exotic electronic properties of graphene. The possibility to influence the electronic structure and hence control the conductivity by adsorption or doping with adatoms is crucial in view of…

The rapid technological progress in the 21st century demands new multi-functional materials applicable to a wide variety of industries. Two-dimensional (2D) materials are predicted to have a revolutionary impact on the cost, size, weight,…

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…

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…

The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…

Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…

Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…

Two-dimensional carbon, or graphene, is a semi-metal that presents unusual low-energy electronic excitations described in terms of Dirac fermions. We analyze in a self-consistent way the effects of localized (impurities or vacancies) and…

We study the effect of surface adsorption of 27 different adatoms on the electronic and magnetic properties of monolayer black phosphorus using density functional theory. Choosing a few representative elements from each group, ranging from…

We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends…

The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…

We have investigated the quantum capacitance ($C_Q$) in functionalized graphene, modified with ad-atoms from different groups in the periodic table. Changes in the electronic band structure of graphene upon functionalization and…

Resonant graphene dopants, such as hydrogen adatoms, experience long-range effective interaction mediated by conduction electrons. As a result of this interaction, when several adatoms are present in the sample, hopping of adatoms between…

Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…