相关论文: First-principles study of multi-control graphene d…
Graphene has attracted great attentions since its first discovery in 2004. Various approaches have been proposed to control its physical and electronic properties. Here, we report that graphene based intercalation compounds is an efficient…
Proximity coupling is an effective approach for the functionalization of graphene. However, graphene's inertness inhibits the adsorption of closed films, thus favoring island growth, whose inhomogeneity might be reflected in the induced…
Motivated by recent experimental studies on single molecular magnets grafted on graphene and single walled carbon nanotubes, we investigate the structural, electronic, and magnetic properties of an iron based magnetic molecule grafted on a…
Due to their unique dimensionality, the physical properties of two-dimensional materials are deeply impacted by their surroundings, calling for a thorough understanding and control of these effects. We investigated the influence of the…
We report a full self-consistent ab initio calculation of the conductance of a diarylethene-based molecular switch with two graphene electrodes. Our result show the contributions of the resonant states of the molecule, of the electrode…
It has long been an ultimate goal to introduce chemical doping at the atomic level to precisely tune properties of materials. Two-dimensional materials have natural advantage because of its highly-exposed surface atoms, however, it is still…
Due to its unique physical and chemical properties, graphene is being considered as a promising material for energy conversion and storage applications. Introduction of functional groups and dopants on/in graphene is a useful strategy for…
We show that the work function of exfoliated single layer graphene can be modified by irradiation with swift (E_{kin}=92 MeV) heavy ions under glancing angles of incidence. Upon ion impact individual surface tracks are created in graphene…
Time- and angle-resolved photoemission measurements on two doped graphene samples displaying different doping levels reveal remarkable differences in the ultrafast dynamics of the hot carriers in the Dirac cone. In the more strongly…
We have performed an {\it ab initio} theoretical investigation of graphene sheet adsorbed on amorphous SiO$_2$ surface (G/a-SiO$_2$). We find that graphene adsorbs on the a-SiO$_2$ surface through van der Waals interactions. The…
Tuning the macroscopic dielectric response on demand holds potential for actively tunable metaphotonics and optical devices. In recent years, graphene has been extensively investigated as a tunable element in nanophotonics. Significant…
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…
Pristine graphene interacts relatively weakly with Al, which is a specie of importance for novel generations of metal-ion batteries. We employ DFT calculations to explore the possibility of enhancing Al interaction with graphene. We…
In this study, the Optical conductivity of substitutionary doped graphene is investigated in presence of the Rashba spin orbit coupling (RSOC). Calculations have been performed within the coherent potential approximation (CPA) beyond the…
By using first principles calculations we report a chemical doping induced gap in graphene. The structural and electronic properties of CrO$_3$ interacting with graphene layer are calculated using ab initio methods based on the density…
We demonstrate that 100% light absorption can take place in a single patterned sheet of doped graphene. General analysis shows that a planar array of small lossy particles exhibits full absorption under critical-coupling conditions provided…
We demonstrate single layer graphene/n-Si Schottky junction solar cells that under AM1.5 illumination exhibit a power conversion efficiency (PCE) of 8.6%. This performance, achieved by doping the graphene with…
Various mesoscopic devices exploit electrostatic side gates for their operation. In this paper, we investigate how voltage-biasing of graphene side gates modulates the electrical transport characteristics of graphene channel. We explore…
The effect of chemical doping of graphene films on the photovoltaic properties of the graphene/silicon Schottky junction solar cells was investigated. Thionyl chloride modification greatly enhanced the conductivity of graphene film,…
We present first-principles calculations of quantum transport in chemically doped graphene nanoribbons with a width of up to 4 nm. The presence of boron and nitrogen impurities is shown to yield resonant backscattering, whose features are…