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Nanosheets (CC-BC3-C3N) as a carrier for favipiravir drug. [Display omitted] • The present study evaluated favipiravir drug adsorption onto bare graphene, NC 3 , and BC 3 nanosheets. • QTAIM analysis was carried out to examine the intermolecular interactions of the complexes. • The findings demonstrated the potential of the graphene-like BC 3 flake to be employed for drug delivery purposes. Two-dimensional nanostructures have recently been of great interest to researchers in drug delivery applications. Researchers developed two-dimensional NC3 and BC3 flake layers. The present work evaluates the drug delivery potential of pristine graphene and these two flakes through density functional theory (DFT) PBE/6-311+G (2d, p) mainly to measure their interactions with favipiravir drug. The results demonstrated that the aqueous phase had greater negative adsorption energy values. This indicated that these two flakes could undergo solubility improvement and be modified in drug interaction within the solvent phase. Moreover, the ultraviolent-visible (UV–vis) spectra results revealed a blue shift in the electronic spectral of the complexes to lower wavelengths. To further understand the binding characteristics of these systems with favipiravir (FP), the present study used atoms-in-molecules (AIM) analysis. The electrostatic properties of the bonding of BC3 flake and FP were determined. Finally, the graphene-like BC3 flake was found to be capable of serving as a promising carrier to deliver the FP drug. [ABSTRACT FROM AUTHOR]

[Display omitted] • Cu-doped BC 3 nanosheet may be highly sensitive carbonyl sulfide gas sensor. • The carbonyl sulfide adsorption reduces the HOMO-LUMO energy gap of the Cu-doped BC 3 from 2.52 to 1.52 eV (∼-39.7%). • A short recovery time of 13.3 s is found for the carbonyl sulfide desorption. We explored the adsorption of carbonyl sulfide (COS) on a pristine and a Cu-doped graphene-like boron carbide nano-sheet (PBCNS and DBCNS) via density functional theory computations. When COS approached the BCNS, its adsorption released an energy of 6.8 to 7.5 kcal/mol, which demonstrates the weak nature of the adsorption. Furthermore, there was no appreciable alteration in the electronic characteristics of the nano-sheet. Cu-doping enhances the performance of the BCNS, improving it reactivity and sensitivity towards COS. The calculations demonstrated the adsorption of COS caused a reduction in the energy of the HOMO-LUMO gap of the DBCNS from 2.52 to 1.52 eV (∼-39.7%), suggesting a rise in the electrical conductance of the nano-sheet. Thus, DBCNS was capable of generating signals when the COS molecules approached, showing the promising nature of this nano-sheet as a sensor. The recovery time for DBCNS was 13.3 s , which was short. [ABSTRACT FROM AUTHOR]