Surface adsorption studies of benzyl bromide and bromobenzyl cyanide vapours on black phosphorene nanosheets – a first-principles perception

Abstract

In this research, two-dimensional material, black-phosphorene nanosheets (Black-PNS) have been deployed as a sensing substrate for detecting two tear gas molecules, namely, benzyl bromide and bromobenzyl cyanide. The stability of black phosphorene sheet structure can be ensured by observing its formation energy, which is found to have −3.895 eV/atom. Besides, the semiconducting nature of Black-PNS reinforces that it can be a potential base material to get deployed as a chemical sensor. The deviations in the density of states are noticed upon adsorption of benzyl bromide and bromobenzyl cyanide molecules on black phosphorene nanosheets. The energy of adsorption, energy gap variation and Bader charge transfer analysis are intended to investigate the assimilation properties of benzyl bromide and bromobenzyl cyanide on Black-PNS. The final results exhibit the possibility of using Black-PNS as a nanosensor substrate for lachrymator agents such as benzyl bromide and bromobenzyl cyanide.