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

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_CV_H,  N_CV_CH,  N_CHV_H and N_CHV_CH in the graphane two-dimensional material. The creation of N_CV_H and N_CHV_H complexes require less energy than that of N_CV_CH and N_CHV_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_CHV_H complex (1.09 eV) to undergo transition from one charge state to another as compared to N_CV_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.