Band structure of silicene on zirconium diboride (0001) thin-film surface: Convergence of experiment and calculations in the one-Si-atom Brillouin zone
學年 103
學期 1
出版（發表）日期 2014-08-22
作品名稱 Band structure of silicene on zirconium diboride (0001) thin-film surface: Convergence of experiment and calculations in the one-Si-atom Brillouin zone
作品名稱（其他語言）
著者 Chi-Cheng Lee; Antoine Fleurence; Yukiko Yamada-Takamura; Taisuke Ozaki; Rainer Friedlein
單位
出版者
著錄名稱、卷期、頁數 Phys. Rev. B 90(7), p.075422
摘要 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 Zr B2(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.
關鍵字
語言 en_US
ISSN
期刊性質 國內
收錄於 SCI
產學合作
通訊作者
審稿制度 是
國別 USA
公開徵稿
出版型式 ,電子版
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機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/117179 )