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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. [ABSTRACT FROM AUTHOR]

Effective techniques for the detection of selected viruses detection of their amino acids (AAs) constituents are highly desired, especially in the present COVID pandemic. Motivated by this, we have used density functional theory (DFT) simulations to explore the potential applications of green phosphorene monolayer (GPM) as efficient nanobio‐sensor. We have employed van der Waals induced calculations to study the ground‐state geometries, binding strength, electronic structures, and charge transfer mechanism of pristine, vacancy‐induced and metal‐doped GPM to detect the selected AAs, such as glycine, proline and aspartic, in both aqueous and non‐aqueous media. We find that the interactions of studied AAs are comparatively weak on pristine (−0.49 to −0.76 eV) and vacancy‐induced GPM as compared to the metal‐doped GPM (−0.62 to −1.22 eV). Among the considered dopants, Ag‐doping enhances the binding of AAs to the GPM stronger than the others. In addition to appropriate binding energies, significant charge transfers coupled with measurable changes in the electronic properties further authenticate the potential of GPM. Boltzmann thermodynamic analysis have been used to study the sensing mechanism under varied conditions of temperatures and pressure for the practical applications. Our findings signify the potential of GPM based sensors towards efficient detection of the selected AAs. [ABSTRACT FROM AUTHOR]