Band engineering of non-hexagonal 2D tetragonal-silicene sheet and nanoribbons: A theoretical approach

Abstract We report combined first-principle and tight-binding (TB) calculation to investigate the mechanical and electronic properties of non-hexagonal two-dimensional (2D) tetragonal-silicene (TS) sheet and nanoribbons (NRs). The results obtained by the TB method are consistent with the density functional theory (DFT) results. The elastic constants of the TS sheet are comparable to silicene. The existence of two Dirac cones is observed at different k → points in the irreducible Brillouin Zone. A spin-orbit bandgap larger than silicene is observed in TS. The criteria for the stability and robustness of the Dirac Cones on the TB parameters are extensively investigated. Both the Dirac points are robust and stable under a wide range of hopping parameters. The degeneracy of the Dirac cones can be removed by introducing asymmetry in the on-site energy. Comparing the DFT and TB band structures, the values of the TB hopping parameters are estimated. The electronic properties of the TSNRs show a strong dependence on the width and the edge states. The symmetric armchair TSNRs show a width dependent multiple Dirac cones in the Brillouin zone. The number of Dirac cones of the NR is found to be dependent on the TB hopping parameters as well. On the other hand, asymmetric armchair TSNRs are semiconducting. The tuning of the bandgap for asymmetric armchair TSNRs by modulating the TB hopping parameters is also explored. Zigzag TSNR behaves as a degenerate semiconductor with the presence of Dirac cones just below and above E F . We subsequently expect that these theoretical findings will give a better comprehension of Dirac materials and their NRs with its potential application in nano-electronics.