First Principles Exploration of N-V Point Defect Complexes in Graphane: Analysis of Energetic Stabilities and Electronic Properties

Abstract In this study, we employ first principles calculations within the framework of density functional theory to comprehensively investigate the energetic stabilities and electronic properties of various nitrogen dopant-vacancy complexes: N C V H , N C V CH , N CH V H and N CH V CH in the graphane two-dimensional material. The creation of N C V H and N CH V H complexes require less energy than that of N C V CH and N CH V CH , according to the formation energy analysis. The binding energies analysis reveals that all the considered N-vacancy complexes are stable when compared to their isolated counterparts. Based on U-parameter values derivation, it is easier for N CH V H complex (1.09 eV) to undergo transition from one charge state to another as compared to N C V CH (2.52 eV). The N-vacancy complexes induce acceptor and donor states within the graphane band gap, which alters during transition states (0 to −1 or 0 to +1). This comparative study has provided fundamental insights into the possibilities of utilizing nitrogen-vacancy centers in graphane for band gap engineering and nano-technology tailored applications.