Dirac Cone Pairs in Silicene Induced by Interface Si-Ag Hybridization: A First Principles Effective Band Study

Abstract

Using density functional theory combined with orbital-selective band unfolding techniques, we study the effective band structure of silicene($3\times 3$)/Ag(111)($4\times 4$) structure. Consistent with the ARPES spectra recently obtained by Feng et al. [Proc. Natl. Acad. Sci. 113, 14656 (2016)], we observe six pairs of Dirac cones near the boundary of the Brillouin zone (BZ) of Ag($1\times 1$), while no Dirac cone is observed inside the BZ. Furthermore, we find that these Dirac cones are induced by the interfacial Si-Ag hybridization, mainly composed of Si p${}_z$ orbitals and Ag sp bands, which is intrinsically different from the Dirac cones in freestanding silicene.