Computational evaluation of Ga-doped phagraphene as a work function-based sensor for detection of some air pollutant molecules

Abstract

In order to explore the sensing capacity of Ga-doped phagraphene for some toxic gas molecules, interaction of NO, NO2, NH3, SO2 and SO3 molecules with Ga-doped phagraphene was investigated using density functional theory calculations in terms of HOMO level of energy, LUMO level of energy, HOMO-LUMO energy gap, adsorption energy, HOMO-LUMO energy alteration, gas/Ga-doped phagraphene charge transfer, Fermi level of energy, work function, work function alteration, molecular electrostatic potential profile and density of state plot. It was found that Ga-doped phagraphene can effectively interact with the NO and NH3 molecules despite of NO2, SO2 and SO3 molecules, so that their work functions are considerably changed upon exposure to these molecule. So, it can be said that doping the phagraphene with Ga atom may be a suitable strategy for designing appropriate sensors for detection of NO and NH3 toxic molecules.