Benzyl Chloride and Chlorobenzene Adsorption Studies on Bismuthene Nanosheet: A DFT Study

Abstract

We utilized two-dimensional (2D) monolayer bismuthene nanosheet (BiNS) as the sensing material for detecting the hazardous vapor molecules benzyl chloride (BC) and chlorobenzene (CB) based on the DFT analysis. The target molecules BC and CB that are found in various industrial and commercial products are unfriendly compounds to humans that can cause damages such as nausea to the central nervous system. The bulk material bismuth exhibits metallic characteristics, which transforms to semimetal or semiconductor upon exfoliation to monolayer Bi. Hence, we used 2D layered Bi as a chemical sensor that works as chemiresistor for sensing BC and CB vapors. The research focuses on scrutinizing the transfer of charge (Q), band gap, and adsorption energies for interpreting various responses of vapor molecules upon adsorption on Bi using generalized gradient approximation/Perdew–Burke–Ernzerhof exchange correlation functional along with double-ζ-polarization basis set. The adsorption of BC and CB leads to a change in the projected density of state spectrum of BiNS. The current research aims towards the adsorption studies for sensing the unsafe BC and CB vapors using BiNSs.