Chemical sensing properties of σ-PXene sheets towards dioxin vapours – A first-principles insight

Abstract

In this decade the elemental single-layer materials attracted immense interest among the research communities owing to their good sensitivity, selectivity, and stability towards toxic pollutants. In this research work, we used strain-induced phosphorene named σ-phosphorene (σ-PXene) as a sensor to detect the most toxic pollutant 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD). At first, the structural firmness of pristine and Al substituted σ-PXene is validated using formation energy. In addition, the electronic features of σ-PXene are conversed based on band structure along with projected density of states (PDOS) maps. The computed energy gap of pristine and Al substituted σ-PXene is 2.310 and 1.366 eV, respectively. Importantly, the adsorption property of toxic TCDD pollutants on the base material is investigated by determining adsorption energy, Mulliken charge transfer, and relative band gap changes. Especially, the calculated adsorption energy range is found between physisorption (−0.203 eV) and chemisorption regime (−2.021 eV), which infers that the proposed σ-PXene can be utilised as an active sensor and removal of TCDD pollutants in the air environment.