Calculations of defect states in various sizes of InN nanowires

Abstract

InN has received considerable attentions due to its small band-gap and unique properties in the III-nitride family. Understanding the effects of defects on optoelectronic properties of InN nanowire is essential for exploring its applications in future nanodevices. In this work, we have systematically calculated defect states in InN nanowires based on density-functional theory. Hydrogen passivation and several potential intrinsic point defects are considered in various sizes of nanowires, as well as charged defect states. For small-sized hexagonal nanowires, VN at N-poor condition or NIn at N-rich condition is the most stable defect. Whereas for larger-sized nanowires, VN and InN defects are competing when the N chemical potential changes, showing obvious size effect of the defect stability on the nanowire surface. Those defect states change the electronic structure of the nanowires drastically by introducing empty bands or deep level and provide possibility to tailor the optical properties in terms of forming different stable defects.