First principle investigation of boron functionalized graphene to detect the presence of “arsenic” in water

Abstract

Heavy metals in industrial effluents create severe water pollution, leading to adverse effects on human beings. Thus, to save mankind from the ill effects of these heavy metals and to monitor its’ concentration within the permissible limits, effective sensors are required to be marked in terms of sensitivity, selectivity, and simplicity. In this work, boron functionalized graphene (BG) has been examined for its sensing ability towards Arsenic (As) by analyzing its band structure, density of states, and current–voltage characteristics in both vacuum and aqueous environments. The findings of the vacuum environment reveal that the arsenic interacts strongly with BG sheet owing to its high binding energy −2.63eVthat results in an opening of a bandgap of ~0.206 eV, infers the sensing ability of the sheet towards arsenic. Further, to comprehend the effect of an aqueous environment on the sheet's sensitivity, calculations are carried out in the presence of water molecule. The findings show that the BG sheet can detect the As in water with a sensitivity of ~15% at a low applied voltage of 400 mV.