Strong Band Hybridization between Silicene and Ag(111)Substrate

摘要

By using first-principles calculations, we systematically investigatedseveral observed phases of silicene on Ag(111) substrates and their electronicstructures. We find that the original Dirac cone of silicene is about 1.5-1.7eV deeply below the Fermi level and severely destroyed by the bandhybridization between silicene and Ag in all the examined phases. Thus,silicene synthesized on Ag(111) substrates could not preserve its excellentelectronic property and new method is needed to develop in synthesizingsilicene with its Dirac cone surviving.