First-principles research on adsorption properties of o-xylene and styrene on 5–8 phosphorene sheets

• The 5–8 defect induced Phosphorene nanosheet (5–8 PNS) is used as base material to adsorb o-xylene and styrene. • The variation in band structure and electron density is noticed upon adsorption of o-xylene and styrene on 5–8 PNS. • The outcome suggest that 5–8 PNS can be used as a resistance-based chemosensor to detect the o-xylene and styrene. The Volatile Organic Compounds like ortho-xylene and styrene are toxic to humans. Hence, the detecting potency of the 5–8 defect induced Phosphorene nanosheet towards them is catechised in the current investigation with the content of density functional theory calculations. The stability of the nanosheet is ensured using formation energy and the electronic characteristics of the fundamental and volatile organic compounds adsorbed 5–8 Phosphorene nanosheet were computed and compared. In addition, the adsorption characteristics of the volatile organic compound adsorption on the hollow, parallel, and top-spot of 5–8 defect phosphorene nanosheet like Bader charge transfer, adsorption energy values are calculated and found to be in physisorption range. The result reveals the utility of 5–8 phosphorene nanosheet as a resistance-based chemosensor to detect o-xylene and styrene.