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arXiv · 1407.2698

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

Chi-Cheng Lee·Antoine Fleurence·Yukiko Yamada-Takamura·Taisuke Ozaki·Rainer Friedlein
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Abstract

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

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Chi-Cheng Lee, Antoine Fleurence, Yukiko Yamada-Takamura, Taisuke Ozaki, Rainer Friedlein. 2014-07-10. Band structure of silicene on the zirconium diboride (0001) thin film surface - convergence of experiment and calculations in the one-Si-atom Brillouin zone. https://doi.org/10.1103/physrevb.90.075422

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