Electronic properties of novel bismuthene nanosheets with adsorption studies of G-series nerve agent molecules - a DFT outlook

In order to confirm the ability of bismuthene nanosheet in detecting the G-series nerve agents, electronic and adsorption properties are investigated. The alteration in the band gap is observed (from the energy band structure) upon adsorption of G-series nerve agents, which results in the modification in the conductivity of BiNS. In addition, to establish the potential application of BiNS as a nerve agent sensor, the adsorption energy, average energy gap variation and Bader charge transfer (vital adsorption properties) are evaluated for the nerve agents, which is physisorbed on BiNS. Furthermore, the supreme statement made in the existing research on adsorption of G-series nerve agents on BiNS is also claimed by comparing the electron density of isolated and nerve agents adsorbed BiNS. (C) 2019 Elsevier B.V. All rights reserved.