Nitrogen-vacancy point defects complexes in 2D graphane : analysis of structural and electronic properties for nanotechnology applications

The researcher utilized first principles methods guided by the quantum espresso code to study nitrogen-vacancy point defects in the two-dimensional material graphane. The study was centred on understanding the impact of nitrogen-vacancy point defects in modifying the properties of graphane. The candidate used density functional theory (DFT) to comprehensively study the local properties of graphane once a point defect complex was introduced into the material. The researcher carried out ab initio calculations on point defects in graphane and came up with a significant comparative characterization of nitrogen-vacancy point defects in graphane. The thesis will assist material scientists to comprehend how NV-like point defects alter the electron properties of graphane at the nano-level. This contribution has the potential to open up new ground for defect-modified graphane as a very important material for the fabrication of nanodevices for various apt applications.