Silicene nanomeshes: bandgap opening by bond symmetry breaking and uniaxial strain

Based on the first-principles calculations, we have investigated in detail the bandgap opening of silicene nanomeshes. Different to the mechanism of bandgap opening induced by the sublattice equivalence breaking, the method of degenerate perturbation through breaking the bond symmetry could split the π-like bands in the inversion symmetry preserved silicene nanomeshes, resulting into the π(a1) − π(a2) and π(z1) − π(z2) band sets with sizable energy intervals. Besides the bandgap opening in the nanomeshes with Dirac point being folded to Γ point, the split energy intervals are however apart away from Fermi level to leave the semimetal nature unchanged for the other nanomeshes with Dirac points located at opposite sides of Γ point as opposite pseudo spin wave valleys. A mass bandgap could be then opened at the aid of uniaxial strain to transfer the nanomesh to be semiconducting, whose width could be continuously enlarged until reaching its maximum E(max). Moreover, the E(max) could also be tuned by controlling the defect density in silicene nanomeshes. These studies could contribute to the understanding of the bandgap engineering of silicene-based nanomaterials to call for further investigations on both theory and experiment.