Monolayer PC: 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 PC compound as a possible sensor material for environmentally toxic nitrogen-containing gases (NCGs), namely NH, NO, and NO. 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 PC is confirmed through dynamical, mechanical, and thermal analyses. The mobility and relaxation time of 2D PC sensor material with NCGs are obtained in the range of 10-10 cm V s and 10-10 fs for armchair and zigzag directions, respectively. Out of six possible adsorption sites for toxic gases on the PC 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 NO compared to NH. Although physisorption is observed for all the NCGs on the PC surface, NO 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 NO gas molecule in the series. Along with the considerable adsorption energies for NO and NO gas molecules, their shorter recovery time (0.071 s and 0.037 s, respectively) from the PC surface also identifies 2D PC as a promising sensor material for those environmentally toxic gases. The experimental viability and actual implications for PC 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 PC monolayer toward NO and NO molecules. These results certainly confirm PC monolayer as a promising sensor material for NO and NO NCG molecules.