First-principles insights on adsorption properties of NH3 on silicane nanoribbon and nanoring

The structural stability and electronic properties of silicane nanoribbon (SiNR) and silicane nanoring (SiNRG) are studied using density functional theory method. The formation energy of SiNR and SiNRG confirms the stable structure. The formation energy for SiNR and SiNRG is found to in the range of -3.33 to -3.80 eV. The adsorption properties of NH3 molecules on SiNR and SiNRG are explored in terms of adsorption energy, natural bond orbital analysis, energy gap and average energy gap variation. The adsorption energy is observed to be in the range of -0.60 to -0.71 eV, which clearly confirms the adsorption of NH3 molecules on silicane nanostructures. The change in the electron density along SiNR and SiNRG is observed upon adsorption of NH3 molecules. The density of states spectrum shows variation in the peak maxima upon adsorption of NH3 molecules on SiNR and SiNRG base material. The transfer of electrons takes place upon adsorption of NH3 molecules on SiNR and SiNRG. Moreover, the substitution of phosphorus on SiNR and SiNRG shows enhanced adsorption of NH3 molecules. The findings suggest that SiNR and SiNRG can be used for the development of NH3 chemical sensor based on chemi-resistor. (C) 2017 Elsevier B.V. All rights reserved.