First Principle Study On Electronic Properties Of Znic Oxide And Diamond Nanostructures

Electronic properties of Znic Oxide and diamond nanostructures have been studied by using a combined nonequilibrium Green's function and density functional theory techniques.Current-voltage characteristics of different Znic Oxide nanostructures were calculated. It was found that current-voltage characteristics of Znic Oxide nanostructures depend strongly on their geometry. For wurtzite Znic Oxide nanowires, currents decrease with increasing lengths under the same applied voltage conditions. The current-voltage characteristics are similar for single-walled Znic Oxide nanotubes and triangular cross section Znic Oxide nanowires, but they are different from current-voltage characteristics of hexagonal cross section Znic Oxide nanowires. Finally, the results are discussed in the context of calculated transmission spectra and densities of states.We also calculated the current-voltage characteristics, transmission spectra, and density of states of boron doped and without fully hydrogen saturated diamond nanowires. It was found that doping boron atoms located in the inside center position of diamond nanawire is the most stable structure. Electrical properties of boron doped diamond nanowires are favorable compared with un-doped diamond nanowires. For fully hydrogen saturated diamond nanowires, we consider the effects of boron doping concentration on its electronic properties. When B doping concentration under 2%, it is found that currents increase with increasing boron doping concentration under the same applied voltage conditions. When the doping concentration is greater than 3%, currents are lacking of regular arrangement with the applied voltage increasing. Due to the small size of our diamond nanowire, the diamond nanostructure has been destroyed with doping concentration increase. And then, electronic properties of three orientations of diamond nanowires have been considered, that is<100>, <110>,<111> orientations. The results indicated that electronic properties of<110> orientation diamond nanowire is best,<100> orientation is in the second place, and<111> orientation is worst.