Computational insights into charged dopant-vacancy defect complexes in graphane for nanotechnology applications

Abstract

In this contribution, we present a detailed analysis of the effects of the presence of substitutional nitrogen-vacancy complexes in the two-dimensional material- graphane. We critically examine the derived formation energies, transition energy levels and U-parameters. In order to do this, we commence by systematically characterizing substitutional nitrogen point defects of the form NC, NH and NCH in graphane. We also do a detailed investigation of vacancy point defects of the type VC, VH and VCH in this graphene derivative two-dimensional material. We comprehensively derive the formation energies of these point defects giving the material science research community invaluable information about the stability aspects of these point defects in graphane. This investigation extends to fundamental aspects of density of states, defect level diagrams and activation energies, leading to a deeper understanding of the stability landscape of the point defects as well as the host material at play. In the second part of this investigation, we thoroughly examine the intricate relationship that exist when we combine these point defects to form the nitrogen-vacancy complexes of the form NCVH, NCVCH, NCHVH and NCHVCH. We unravel the paramount information and the subtle influences that nitrogen-vacancy complexes have on graphane. We meticulously explore the fundamental effects of the presence of nitrogen-vacancy complexes on the structural and electronic properties of hydrogenated graphene. Our detailed analysis provides a pivotal groundwork on the potential applications of point defect modified graphane in nanotechnology. Information on the defect energy levels are scrutinized to unravel the electronic dynamics while the calculated defect induced band gaps offer valuable insights into graphane’s potential applications in band gap engineering as well as in quantum computing. Furthermore, this investigation sheds light on the intricate stability patterns of point defect modified graphane. Our findings contribute to the critical comprehension of the interplay that exist between fundamental defect parameters of formation energies, defect transition energy levels, U-parameters as well as binding energies. Our results are of critical importance in terms of paving the way for technological advancement in the use of two-dimensional materials for nano-technology applications