Loss of Linear Band Dispersion and Trigonal Structure in Silicene on Ir(111).
The structure of silicene/Ir(111) was examined on the basis of density functional theory. We have found that Ir(111) preserves the 2D character of silicene but significantly distorts its structure from the trigonal one expected for an isolated silicene. The electronic structure of silicene is strongly hybridized with that of Ir(111) so that silicene on Ir(111) loses its linear band dispersion around the Fermi level, giving rise to a metallic band structure; however, silicene/Ir(111) exhibits a hidden linear-dispersive band, which is related to the linear-dispersive conduction band of an isolated silicene.
†School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shanda South Road 27, 250100 Jinan, People's Republic of China.
Wei
W
Wei
†School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shanda South Road 27, 250100 Jinan, People's Republic of China.
Ying
Y
Dai
†School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shanda South Road 27, 250100 Jinan, People's Republic of China.
Baibiao
B
Huang
‡Department of Chemistry, North Carolina State University, 2620 Yarbrough Drive, Raleigh, North Carolina 27695-8204, United States.
Myung-Hwan
MH
Whangbo
§Institute of Electrochemistry, Ulm University, Albert-Einstein-Allee 47, D-89081 Ulm, Germany.
Timo
T
Jacob
electronic structures; first-principles; interface effects; two-dimensional material