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Department of Physics


Efficient detection of selected persistent organic pollutants (POPs) is extremely important for the safety of humans and for the moderation of agriculture. This calls for the design of versatile nanosensors capable of sensing toxic POPs with high sensitivity and selectivity. Inspired by this, the sensing characteristics of carbon nitride (C3N5) monolayers toward selected POPs are reported, such as Dichlorodiphenyltrichloroethane (DDT), Methoxychlor (DMDT), Fenthion (FT), Fenitrothion (FNT), and Rennol (RL), employing density functional theory calculations. Analysis of results predicts adsorption energies of −0.93, −1.55, −1.44, −0.98, and −1.15 eV for DDT, DMDT, FT, FNT, and RM, respectively, on C3N5 monolayers. Significant charge transfers among organic pollutants and C3N5 lead to distinct electronic properties of the conjugated complexes, revealed by the density of states, electrostatic potential, and work function calculations. To detect the selected pollutants in high humidity, the effects due to aqueous medium are considered. Additionally, a statistical thermodynamic analysis utilizing the Langmuir adsorption model is utilized to explore the influence of temperature and pressure.

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Advanced Theory and Simulations


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