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

• Stone–Wales (SW) and vacancy defects in C3N nanotubes were studied.
• The formation of SW defect in C3N nanotubes is an endothermic process.
• Perfect and SW-defected tubes are semiconductors with direct band gap.
• Vacancy defects reconstruct to a 5–9 ring system with one dangling bond.
• The nanotubes with vacancy defects show ferromagnetic spin ordering.

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.