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So far, it represents a challenging task to reproduce angle-resolvedphotoelectron (ARPES) spectra of epitaxial silicene by first-principlescalculations. Here, we report on the resolution of the previously controversialissue related to the structural configuration of silicene on the ZrB$_2$(0001)surface and its band structure. In particular, by representing the bandstructure in a large Brillouin zone associated with a single Si atom, it isfound that the imaginary part of the one-particle Green's function follows thespectral weight observed in ARPES spectra. By additionally varying the in-planelattice constant, the results of density functional theory calculations andARPES data obtained in a wide energy range converge into the "planar-like"phase and provide the orbital character of electronic states in the vicinity ofthe Fermi level. It is anticipated that the choice of a smaller commensurateunit cell for the representation of the electronic structure will be useful forthe study of epitaxial two-dimensional materials on various substrates ingeneral.

physical review. b, condensed matter and materials physics

Band structure of silicene on the zirconium diboride (0001) thin film  surface - convergence of experiment and calculations in the one-Si-atom  Brillouin zone