Abstract
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.
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