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.

2D PC as a promising thermoelectric material.

In the present article, we report the thermoelectric properties of monolayer PC3 for the first time. The structural, vibrational, electronic and thermoelectric properties of PC3 are investigated in detail using a combination of density functional and Boltzman transport theory, and are compared to the carbon (graphene) and phosphorous (phosphorene) analogues. The results show that the PC3 monolayer is dynamically stable and robust upon oxygen contact as well.