“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 13745 |
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The energetic,electronic,and structural properties of zigzag C3N nanotubes with defects have been
systematically investigated through the spinpolarized density-functional theory calculations.The four basic system types with Stone-Wales defectsare characterized in terms of the defect stabilization energy and the bandgaps.The most desirable bond rotation is related to a circumferential NâC bond.The role of vacancy defects on the above properties has been also investigated.Our results show that carbon vacancy is more favor able than nitrogen vacancy. Moreover,the electronic properties of the semiconducting C3N nanotubes with defects have been studied using band structures and density of states plots.
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