First-principles studies on sensing properties of delta arsenene nanoribbons towards hexane and heptane molecules

Abstract

The adsorption of hexane and heptane on delta arsenene nanoribbon (delta-AsNR) are studied with regard to the density functional theory method. Firstly, the structural stability of delta-AsNR is ascertained with formation energy. The band structure of delta-AsNR shows semiconductor behaviour. The delta-AsNR is used as a sensing substrate for hexane and heptane molecules. Based on the energy of assimilation, average band gap alteration, and Bader charge transference, the surface assimilation of hexane and heptane molecules on delta-AsNR are explored. The density of states variation of delta-AsNR upon hexane and heptane adsorption also shows the variation in electronic properties of delta-AsNR. Thus, based on the results it is evident that delta-AsNR can be deployed as a novel chemosensor for hexane and heptane molecules evolved from the sewage.