Computational modeling of silicene hydrogenation

Abstract

Silicene, a honey-comb sheet with sub-nanometer thickness made of silicon atoms, is a newly synthesized nanostructure with unique features and promising potential. Using accurate quantum mechanical simulations, the geometries and energetics of partially hydrogenated silicene are calculated. We find that the hydrogenation energy increases with the hydrogenation ratio. Molecular dynamics simulations reveal the stability of the adsorption configurations. Our results show that partial and patterned hydrogenation provide the attractive possibility of metal/semiconductor/insulator functionality within the same silicon nanosheet.