Abstract

AbstractThe adsorption of ammonia on pristine AB stacked graphene bilayers and also on p-doped surfaces of bilayer graphene are investigated using first principles density functional calculations. Modifications of the adsorption interactions and electronic structure effects due to doping and adsorption of ammonia are discussed. The adsorption of NH3 is investigated for different dopant concentrations and for varied configurational patterns on the bilayer. Some of the bilayer configurations have strong interactions with ammonia depending on the dopant pattern and is evidenced by appreciable binding energies and charge transfer. The chemisorptions are confirmed by strong mixing of the non-bonding p orbitals of ammonia and with the electron deficient p-orbitals of the surface. The theoretical results on adsorption energies on doped bilayer are higher compared to adsorption on doped monolayer graphene more than 0.65 eV. The boron doped graphene bilayer induce the donor state above the Fermi level making it useful for sensing ammonia gas. The changes in the electronic properties of the system due to the interactions are expected to give useful understanding into the development of novel gas sensor devices.

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