Alcohol molecular interaction studies on stair phosphorene nanosheets: a first-principles approach

In this proposed work, we examined the interaction properties of alcohol viz. methanol and ethanol molecules on stair phosphorene nanosheet (stair-PNS) based on the first-principles study. Moreover, the adsorption property of chief molecules on the stair-PNS base substrate is explored based on the binding energy, average energy gap variation, and Bader charge transfer. The methanol and ethanol molecules are physisorbed on stair-PNS, which is validated with regard to the lower scale of binding energy. Besides, the band gap of stair-PNS gets changed upon the adsorption of alcohol vapors. Thus, we suggest from the results that stair-PNS can be facilitated as the chemi-resistive sensor to probe alcohol vapors.

Automated summary

The research showed that methanol and ethanol molecules can be physisorbed on stair phosphorene nanosheet, affecting its band gap. The findings suggest that stair-PNS can be utilized as a chemi-resistive sensor for detecting alcohol vapors.