DFT analysis of nitrogen and Boron doped Graphene sheet as lead detector

Abstract

In the last few decades, the heavy metal contamination in water has affected the human health in a big way and hence an area of great scientific concern. Among these heavy metals, lead (Pb) is highly toxic and leads to the adverse effect on human body, causing severe health problems like anemia, hypertension, renal impairment, immunotoxicity, toxicity to the reproductive organs, cancer etc. here, the Boron and Nitrogen functionalized graphene sheets (B-Graphene and N-Graphene), have been analysed for its suitability to detect the lead, by computing the band structure, density of state, charge transfer and Current-Voltage characteristics, using the Density Functional Theory based ab-initio approach. The computed results demonstrate that the N-doped Graphene is relatively better sensor for lead in aqueous environment, with a sensitivity of ~ 67% at lower bias voltage, high detection range and short recovery time. However, the Pb sensitivity of the N-Graphene sheet at low bias is very high 329% in absence of water environment.