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

• Lee, Chi-Cheng

• Fleurence, Antoine

• Yamada-Takamura, Yukiko

• Ozaki, Taisuke

• Friedlein, Rainer

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 “planarlike” 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.

identifier:https://dspace.jaist.ac.jp/dspace/handle/10119/12324

Journal

• Physical Review B

  Physical Review B 90 (7), 075422-1-075422-7, 2014-08-22

  American Physical Society

Keywords

• silicene
• DFT
• ARPES
• electronic structure

Details

• CRID: 1050001337538445952
• NII Article ID: 120005526731
• ISSN: 10980121
• ISSN: 1550235X
• DOI: 10.1103/physrevb.90.075422
• Web Site: http://hdl.handle.net/10119/12324
• Web Site: http://link.aps.org/article/10.1103/PhysRevB.90.075422
• Web Site: http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.90.075422/fulltext
• Text Lang: en
• Article Type: journal article
• Data Source:
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  • CiNii Articles
  • KAKEN