相关论文: Tuneable molecular doping of corrugated graphene

Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…

Graphene is intrinsically non-flat and corrugates randomly. Since the corrugating physics of atomically-thin graphene is strongly tied to its electronics properties, randomly corrugating morphology of graphene poses significant challenge to…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…

We present a comparative study of DNA nucleobases [guanine (G), adenine (A), thymine (T), and cytosine (C)] adsorbed on hexagonal boron nitride (\textit{h}-BN) sheet and graphene, using local, semilocal, and van der Waals (vdW)…

Graphene on a dielectric substrate exhibits spatial doping inhomogeneities, forming electron-hole puddles. Understanding and controlling the latter is of crucial importance for unraveling many of graphene's fundamental properties at the…

Odd electrons of benzenoid units and correlation of these electrons having different spins are the main concepts of the molecular theory of graphene. In contrast to the theory of aromaticity, the molecular theory is based on the fact that…

We report on time-dependent density functional theory (TDDFT) calculations of the excited states of 63 different graphene quantum dots (GQDs) in square shape with side lengths 1 nm, 1.5 nm and 2 nm. We investigate the systematics and trends…

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…

Symmetry breaking perturbations in an electronically conducting medium are known to produce Friedel oscillations (FOs) in various physical quantities of an otherwise pristine material. Here we show in a mathematically transparent fashion…

Graphene is a promising candidate to succeed silicon based devices and doping holds the key to graphene electronics. Conventional doping methods through surface functionalization or lattice modification are effective in tuning carrier…

Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene…

Nitrogen-doped epitaxial graphene grown on SiC(000?1) was prepared by exposing the surface to an atomic nitrogen flux. Using Scanning Tunneling Microscopy (STM) and Spectroscopy (STS), supported by Density Functional Theory (DFT)…

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…

We investigate the effects of transition metals (TM) on the electronic doping and scattering in graphene using molecular beam epitaxy combined with in situ transport measurements. The room temperature deposition of TM onto graphene produces…

The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measured for hydrogen-gas permeation through pristine graphene…

Graphene is the stiffest material known so far but, due to its one-atom thickness, it is also very bendable. Consequently, free-standing graphene exhibit ripples that has major effects on its elastic properties. Here we will summarize three…

Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…

Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applications. Carbon materials are utilised in energy…

Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…