Computational realization of Dirac nodal point and Dirac nodal loop fermions in novel β-graphyne analogues

摘要: In this study, we have predicted four novel analogues of β-graphyne using density functional theory based first-principles calculations. The geometrical parameters, thermodynamic stabilities, energetic favorability and electronic properties these two-dimensional (2D) materials been investigated to assess the structural stability experimental feasibility. Phonon band dispersion analysis molecular dynamics simulation studies authenticate dynamic thermal all 2D materials. Electronic structure calculations show that two are semimetallic while other semiconducting in nature. sheets furnished with a Dirac nodal loop (DNL), multiple points, massless fermions ultra-high Fermi velocities (0.47–0.99 × 106 m s−1). Interestingly, also low effective mass fermions. Further, structures nanoribbons nanotubes examined.