Monolayer PC3: A promising material for environmentally toxic nitrogen-containing multi gases

Carbon and its analogous nanomaterials are beneficial for toxic gas sensors since they are used to increase the electrochemically active surface region and improve the transmission of electrons. The present article addresses a detailed investigation on the potential of the monolayer PC3 compound as a possible sensor material for environmentally toxic nitrogen-containing gases (NCGs), namely NH3, NO, and NO2. The entire work is carried out under the frameworks of density functional theory, ab-initio molecular dynamics simulations, and non-equilibrium Green's function approaches. The monolayer-gas interactions are studied with the van der Waals dispersion correction. The stability of pristine monolayer PC3 is confirmed through dynamical, mechanical, and thermal analyses. The mobility and relaxation time of 2D PC3 sensor material with NCGs are obtained in the range of 10(1)-10(4) cm(2) V-1 s(-1) and 10(1)-10(3) fs for armchair and zigzag directions, respectively. Out of six possible adsorption sites for toxic gases on the PC3 surface, the most prominent site is identified with the highest adsorption energy for all the NCGs. Considering the most stable configuration site of the NCGs, we have obtained relevant electronic properties by utilizing the band unfolding technique. The considerable adsorption energies are obtained for NO and NO2 compared to NH3. Although physisorption is observed for all the NCGs on the PC3 surface, NO2 is found to convert into NO and O at 5.05 ps (at 300 K) under molecular dynamics simulation. The maximum charge transfer (0.31e) and work function (5.17 eV) are observed for the NO2 gas molecule in the series. Along with the considerable adsorption energies for NO and NO2 gas molecules, their shorter recovery time (0.071 s and 0.037 s, respectively) from the PC3 surface also identifies 2D PC3 as a promising sensor material for those environmentally toxic gases. The experimental viability and actual implications for PC3 monolayer as NCGs sensor material are also confirmed by examining the humidity effect and transport properties with modeled sensor devices. The transport properties (I-V characteristics) reflect the significant sensitivity of PC3 monolayer toward NO and NO2 molecules. These results certainly confirm PC3 monolayer as a promising sensor material for NO and NO2 NCG molecules.

Automated summary

This article investigates the potential of monolayer PC3 compound as a sensor material for environmentally toxic nitrogen-containing gases, such as NH3, NO, and NO2, using density functional theory and molecular dynamics simulations. The findings reveal significant adsorption energies and short recovery times for PC3 monolayer with these gases at the molecular level.