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Using full potential density functional calculations within local densityapproximation (LDA), we report our investigation of the structural electronicproperties of silicene (the graphene analogue of silicon), the strips of whichhas been synthesized recently on Ag(110) and Ag(100) surfaces. An assumedplanar and an optimized buckled two dimensional (2D) hexagonal structures havebeen considered for comparisons of their electronic properties. Planar siliceneshows a gapless band structure analogous to the band structure of graphene withcharge carriers behaving like mass-less Dirac fermions, while the structurallyoptimized buckled silicene shows a small direct energy band gap of about 25 meV(at the K point of the hexagonal Brillouin zone) in its electronic structureand the charge carriers in this case behave like massive Dirac fermions. Theactual band gap would be larger than this as LDA is known to underestimate thegap. The average Fermi velocity of the Dirac fermions in silicene was estimatedat about half the value experimentally measured in graphene. These propertiesof silicene are attractive for some of the applications one envisages forgraphene. Our finding of a direct band gap in silicene is something new. Theresults, if verified by experiments, are expected to have huge industrialimpact in the silicon-based nano-electronics and nano-optics because of thepossible compatibility silicene with current silicon-based micro-/nanotechnology.

A comparative computational study of the electronic properties of planar and buckled silicene