First-Principles Investigation on Interaction of NH3 Gas on a Silicene Nanosheet Molecular Device

Abstract

Using nonequilibrium Green's function method and density functional theory, electronic properties along with NH 3 adsorption properties on armchair silicene nanosheet device are investigated. The armchair silicene nanosheet is utilized for modeling silicene molecular device. The variation in the peak amplitude is noticed along the conduction band and valence band through the transmission spectrum in silicene molecular device. The density of states spectrum illustrates the variation in the peak maxima owing to transfer of electrons between silicene nanosheet and NH 3 gas molecule. I–V characteristics support the variation in the current upon adsorption of NH3 gas molecule on silicene molecular device. The findings show that silicene molecular device can be utilized for detection of NH3 gas in the mixed gas atmosphere.