N-nitrosodimethylamine interaction studies on gamma phosphorene sheets emitted from rubber fumes – A first-principles study

In the proposed research work, the density functional theory (DFT) technique is utilized to explore the interaction behavior of N-nitrosodimethylamine (N-DMA) on γ-phosphorene material. The geometrical stability of γ-phosphorene was studied with regard to cohesive energy, and dynamical stability is confirmed with phonon band spectrum. Besides, different preferential interaction sites of N-DMA onto γ-phosphorene were studied with the support of most important parameters namely, adsorption energy, Bader charge transfer, and average energy gap changes. The influence of humidity on sensing response of γ-phosphorene towards N-DMA is also studied. We also investigated the sensing response of N-DMA on α and β-phosphorene sheets. The electronic properties of γ-phosphorene are investigated with the influence of projected density of states and energy band structure. Further, the negative value of adsorption energy is recorded upon the interaction of N-DMA on γ-phosphorene, and it varies in the range of −0.135 to −0.597 eV. The findings of the present research work suggest that γ-phosphorene sheets can be used as an active material for the detection of N-DMA molecules even in humid atmosphere. [Display omitted]