Related papers: Doping graphene by adsorption of polar molecules a…
Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors,…
Graphene, a one-atom thick zero gap semiconductor [1, 2], has been attracting an increasing interest due to its remarkable physical properties ranging from an electron spectrum resembling relativistic dynamics [3-12] to ballistic transport…
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…
We study optical absorption at graphene edges in a transversal magnetic field. The magnetic field bends the trajectories of particle- and hole excitations into antipodal direction which generates a directed current. We find a rather strong…
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.…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…
We have studied the electronic and magnetic properties of graphene and their modification due to the adsorption of water and other gas molecules. Water and gas molecules adsorbed on nanoscale graphene were found to play the role of defects…
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…
Molecular adsorption is pivotal in device fabrication and material synthesis for quantum technology. However, elucidating the behavior of physisorption poses technical challenges. Here graphene with ultrahigh sensitivity was utilized to…
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The…
A simple analysis is performed for the absorption properties of graphene; sandwiched between two media. For a proper choice of media and graphene doping/gating one can approach 50-100% absorption in the GHz-THz range for the one atom thick…
The influence of attractive boron impurities, embedded on a graphene sheet, on the phase diagrams of $^4$He and H$_2$ adsorbed on top was studied using the diffusion Monte Carlo method. The doping of graphene was made by distributing the…
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…
Motivated by a recent experiment reporting on the possible application of graphene as sensors, we calculate transport properties of 2D graphene monolayers in the presence of adsorbed molecules. We find that the adsorbed molecules, acting as…
We show that charge doping can induce transitions between three distinct adsorbate phases in hydrogenated and fluorinated graphene. By combining ab initio, approximate density functional theory and tight binding calculations we identify a…
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…
Using micro-Raman spectroscopy and scanning tunneling microscopy, we study the relationship between structural distortion and electrical hole doping of graphene on a silicon dioxide substrate. The observed upshift of the Raman G band…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…
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…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…