An ultra-sensitive and selective nitrogen dioxide sensor based on a novel PC monolayer from a theoretical perspective.

The sensing properties of an α phase black phosphorus carbide (P2C2) monolayer for the adsorption of CO2, H2, H2O, N2, H2S, NH3, O2 and NO2 gases are theoretically investigated using first-principles calculations. We calculate the adsorption energy, equilibrium distance, Mulliken charge transfer, electron localization function, and work function to explore whether P2C2 is suitable for detecting NO2 gas. The results demonstrate that the P2C2 monolayer is highly sensitive and selective to NO2 gas molecules with robust adsorption energy and superior charge transfer due to the existence of strong orbital hybridization between the NO2 molecule and monolayer P2C2.