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Silicene and germanene are the silicon and germanium counterparts of graphene, respectively. Recent experimental works have reported the growth of silicene on (1 1 1)Ag surfaces with different atomic configurations, depending on the growth temperature and surface coverage. We first theoretically study the structural and electronic properties of silicene on (1 1 1)Ag surfaces, focusing on the (4 × 4)silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), the corrugated silicene layer, with the Ag substrate removed, is predicted to be semiconducting, with a computed energy bandgap of about 0.3 eV. However, the hybridization between the Si 3p orbitals and the Ag 5s orbital in the silicene/(1 1 1)Ag slab model leads to an overall metallic system, with a distribution of local electronic density of states, which is related to the slightly disordered structure of …
Publication date: 
1 Feb 2014

Michel Houssa, Bas van den Broek, Emilio Scalise, B Ealet, G Pourtois, D Chiappe, E Cinquanta, C Grazianetti, M Fanciulli, A Molle, VV Afanas’Ev, Andre Stesmans

Biblio References: 
Volume: 291 Pages: 98-103
Applied surface science