Bismuth doping of graphene

Akturk, Olcay Uezengi
Tomak, Mehmet
In this work, we have studied bismuth as a dopant in graphene using density functional theory (DFT). We find that bismuth is weakly physisorbed within DFT. On the other hand, we show that bismuth n-dopes graphene when it is substitutional. We observe that local density approximation results give higher substitutional energy than that of generalized gradient approximation. The electronic structure of graphene is changed when Bi is substitutional.


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1,3,5-Trinitroperhydro-1,3,5-triazine (RDX)-based cage and cage-like nitramines in which two RDX molecules are linked to each other via three and two carbon atoms, respectively, have been investigated computationally using density functional theory (DFT) at a B3LYP/6-31G(d,p) theoretical level. The study focused on finding out how the quantum chemical and detonation properties of RDX change if two RDX molecules come together and form these structures. Both considered nitramines exhibited higher heats of for...
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The diffusion mechanism of indium atoms along multiwalled carbon nanotubes is studied by means of photoemission spectromicroscopy and density functional theory calculations. The unusually high activation temperature for diffusion (approximate to 700 K), the complex C 1s and In 3d(5/2) spectra, and the calculated adsorption energies and diffusion barriers suggest that the indium transport is controlled by the concentration of defects in the C network and proceeds via hopping of indium adatoms between C vacan...
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A structure composed of zinc oxide nanowires (ZNWs) grown hydrothermally on an array of vertically aligned carbon nanofibers (CNFs) was fabricated and its field emission properties determined and compared with bare CNF arrays. The combination produced a macroscopic turn-on field of 1.2 V/mu m which was found to be the lowest reported from ZNWs deposited on a two-dimensional substrate and much less than the equivalent CNFs array (5.2 V/mu m). Crucially, field emission was found to be much more stable at high...
Citation Formats
O. U. Akturk and M. Tomak, “Bismuth doping of graphene,” APPLIED PHYSICS LETTERS, pp. 0–0, 2010, Accessed: 00, 2020. [Online]. Available: