Molecular interaction studies of cumene and toluene on δ-arsenene nanosheet – a first-principles outlook

Abstract

The influence of the aromatic, hazardous hydrocarbons – cumene and toluene (which are emitted into the surroundings from the industries) on the pristine delta-type of Arsenene Nanosheet (δ-AsNS) is explored in the current research. Besides, substitution doping of aluminum atom on the base material (δ-AsNS) is effectuated and the Al-doped δ-AsNS (Al-δ-AsNS) system is also taken into account. The structural stability of the pristine and Al-doped base substrate is primarily verified with regard to cohesive formation energy, following which the electronic characteristics like the electron density and energy band gap are estimated. The two target molecules (cumene and toluene) are made to interact with the bridge and top-spot of pristine δ-AsNS and Al-δ-AsNS and the electronic properties are evaluated. Moreover, the interaction properties of the target vapours on the base material and Al-doped base material namely, the Bader charge transfer, binding energy, and average band gap alteration are gauged and compared in order to determine the discerning ability of pristine δ-AsNS and Al-δ-As towards cumene and toluene.