Molecular adsorption studies of formaldehyde and methanol on novel twisted bilayer beta phosphorene sheets - a first-principles investigation

The success of graphene and other two-dimensional layered materials opens the way for potential applications. In this report, we investigated the structural stability of twisted bilayer beta phosphorene (TB-PNS) and found stable from the formation energy. Besides, TB-PNS falls in the semiconductor classification with an energy band gap of 0.663 eV. The TB-PNS is deployed as a base substrate to adsorb formaldehyde and methanol vapours. Moreover, the chemi-resistive nature of TB-PNS is observed owing to the adsorption and desorption of formaldehyde and methanol molecules. Also, the electronic properties such as band structure, density of states, and electron density difference show a significant variation due to the adsorption of formaldehyde and methanol. Hence, the results suggest that TB-PNS is a suitable sensing base substrate for formaldehyde and methanol.

Automated summary

This report investigates the structural stability and electronic properties of twisted bilayer beta phosphorene, finding it suitable as a sensing base substrate for adsorbing formaldehyde and methanol.