Role of Defects on structural and electronic properties of zigzag C3N nanotubes: A first-principle study

The energetic, electronic, and structural properties of zigzag C3N nanotubes with defects have been systematically investigated through the spin-polarized density-functional theory calculations. The four basic system types with Stone–Wales defects are characterized in terms of the defect stabilization energy and the band gaps. The most desirable bond rotation is related to a circumferential N–C bond. The role of vacancy defects on the above properties has been also investigated. Our results show that carbon vacancy is more favorable 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.