Journal
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Volume 58, Issue -, Pages 38-42Publisher
ELSEVIER
DOI: 10.1016/j.physe.2013.11.016
Keywords
First-principles calculations; Silicene; Band hybridization; Dirac cone
Funding
- National Natural Science Foundation of China [11274016, 51072007, 91021017, 11047018, 60890193]
- National Basic Research Program of China [2013CB932604, 2012CB619304]
- Fundamental Research Funds for the Central Universities
- National Foundation for Fostering Talents of Basic Science [J1030310, J1103205]
- Program for New Century Excellent Talents in University of MOE of China
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By using first-principles calculations, we systematically investigated several observed phases of silicene on Ag(111) substrates ((2 x 2)silicene/(root 7 x root 7)Ag(111), (root 7 x root 7)silicene/(2 root 3 x 2 root 3)Ag(1 11), (root 7 x root 7)silicene/(root 13 x root 13)Ag(1 1 1)) and their electronic structures. We find that the original Dirac cone of silicene is about 1.5-1.7 eV deeply below the Fermi level and severely destroyed by the band hybridization between silicene and Ag in all the examined phases. Thus, silicene synthesized on Ag(1 1 1) substrates could not preserve its excellent electronic property and new method is needed to develop in synthesizing silicene with its Dirac cone surviving. (C) 2013 Elsevier B.V. All rights reserved.
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