相关论文: A new route towards uniformly functionalized singl…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
Graphene has exceptional optical, mechanical and electrical properties, making it an emerging material for novel optoelectronics, photonics and for flexible transparent electrode applications. However, the relatively high sheet resistance…
For the first time bis-functionalization of graphene employing two successive reduction and covalent bond formation steps are reported. Both bulk functionalization in solution and functionalization of individual sheets deposited on surfaces…
X-ray photoelectron spectroscopy of graphene is important both for its characterization and as a model for other carbon materials. Despite great recent interest, the intrinsic photoemission of its single layer has not been unambiguously…
In single-layer graphene sheets non-local interband exchange leads to a renormalized Fermi-surface effective mass which vanishes in the low carrier-density limit. We report on a comparative study of Fermi surface effective mass…
We study the optical conductivity in the low-energy regime of gapped mono- and bilayer graphene. A scaling relation is found, in which the four parameters frequency, gap, Fermi energy and temperature appear only as combination of three…
We demonstrate tunable solid state and flexible graphene field effect devices (FEDs) fabricated using a poly(methylmethacrylate) (PMMA) and lithium fluoride (LiF) composite dielectric. Increasing the concentration of LiF in the composite…
In the recent advancement in graphene heterostructures, it is possible to create a double layer tunnel decoupled graphene system that has a strong interlayer electronic interaction. In this work, we restrict the parameters in the low energy…
The one-loop polarization function of graphene has been calculated at zero temperature for arbitrary wavevector, frequency, chemical potential (doping), and band gap. The result is expressed in terms of elementary functions and is used to…
Graphene monolayer grown by Si evaporation from the 0001 surface of SiC displays a moir\'e pattern of corrugation whose structure is ambiguous: different measurements and theoretical studies show either protruding bumps surrounded by…
In this Letter, we theoretically propose for the first time that graphene monolayers can be used for superscatterer designs. We show that the scattering cross section of the bare deep-subwavelength dielectric cylinder is markedly enhanced…
Graphene-based materials have been suggested for applications ranging from nanoelectronics to nanobiotechnology. However, the realization of graphene-based technologies will require large quantities of free-standing two-dimensional (2D)…
In this study, we use the density functional theory (DFT) calculations and the molecular dynamics (MD) simulations to investigate the performance of graphenylene--1 membrane for hydrogen ($H_2$) purification and helium ($He$) separation.…
The effective electrical permittivity of a graphene monolayer is experimentally investigated in the 5-40 GHz range, which encompasses the microwave and the lower part of millimeterwave spectrum. The measurements were carried out using a…
Photocatalytic water splitting can produce hydrogen in an environmentally friendly way and provide alternative energy sources to reduce global carbon emissions. Recently, monolayer fullerene networks have been successfully synthesized [Hou…
In this paper, a new heterostructure based on the hybridization of graphene-LiF layers with a nonlinear material is introduced and studied. The numerical results are depicted and discussed in detail. A high value of FOM (FOM=24.5) at the…
We present a comprehensive first-principles Density Functional Theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium(Se) with graphene(Gr), a promising duo for energy storage…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…