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Graphene grown on metal surface, Cu(111), with a boron nitride(BN) buffer layer is studied for the first time. Our first-principles calculations reveal that charge is transferred from the copper substrate to graphene through the BN buffer layer which results in a n-doped graphene in the absence of a gate voltage. More importantly, a gap of 0.2 eV which is comparable to that of a typical narrow gap semicondutor opens just 0.5 eV below the Fermi-level at the Dirac point. The Fermi-level can be easily shifted inside this gap to make graphene a semiconductor which is crucial for graphene-based electronic devices. A graphene based p-n junction can be realized with graphene eptaxially grown on metal surface.
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 functional the
Graphene has attracted increasing interests due to its remarkable properties, however, the zero band gap of monolayer graphene might limit its further electronic and optoelectronic applications. Herein, we have successfully synthesized monolayer sili
Graphene has shown great application potentials as the host material for next generation electronic devices. However, despite its intriguing properties, one of the biggest hurdles for graphene to be useful as an electronic material is its lacking of
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while preserving its
The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as was done so far. We calculate the ground state enthalpy (not just ener