Effect of Defects to Tailor the Structural and Electronic Properties of Zigzag GaN Nanoribbons

Abstract In the present manuscript, the effect of vacancy and Stone‐Wales defects (SWD) on the structural and electronic properties of zigzag GaN nanoribbons (ZGaNNR) is investigated. Apart from the conventional SWD ( rotation of formula unit), the rotation of formula unit i.e., Ga–N by and is also considered, which revealed remarkable findings. It is observed that the incorporation of considered defects is an exothermic process and the proposed structures are energetically feasible to be obtained. The considered vacancy defects settled in a magnetic ground state while the SWD always prefer a non‐magnetic state. The observed magnetic state is always stable by more than 400 meV compared to the corresponding non‐magnetic state. Furthermore, N‐vacancy defect is energetically preferred over Ga‐vacancy as well as the SWD. The electronic properties of ZGaNNR are highly influenced by the incorporation of vacancy or SWD. A semiconductor to metallic transition for vacancy defects whereas reduction in the bandgap has been witnessed for SWD. A direct to indirect conversion as well as spin polarization was also noticed in the selected geometries. The findings indicate that apart from tailoring the electronic properties, these defects can also be used for the realization of magnetic semiconductors for potential spintronic applications.