Tuning the reactivity of tri-s-triazine, trinitro-tri-s-triazine and ternary tri-s-triazine graphitic C3N4 quantum dots through H-functionalized and B-doped complexes: A density functional study.

Abstract Modifying the structures and doping are proven to be effective methods to tune the structural and electrical properties of g-C3N4 quantum dots. Hence, in this study, tri-s-triazine and tri-nitro tri-s-triazine have been studied by functionalizing their edges with hydrogen. The H-functionalized tri-nitro tri-s-triazine quantum dot displays a buckled structure with a band gap of 1.988 eV, whereas the tri-s-triazine demonstrates a planner structure with a band gap of 1.636 eV. The obtained results have been compared with the previous results. The absorbance spectrum of H-functionalized trinitro tri-s-triazine falls under the visible region with a peak value of 488 nm, and the absorption spectrum of tri-s-triazine falls at 790 nm. The planarity of the tri-nitro tri-s-triazine structure is improved by doping the B atom in the N site, and the band gap of H-functionalized B doped tri-nitro tri-s-triazine is 1.143 eV. The absorbance spectrum of H-functionalized B doped tri-nitro tri-s-triazine is 508 nm. The reactivity of the structure is increased by doping B atoms, and it is confirmed by the electrophilicity index. Similarly, the H-functionalized B doped tri-s-triazine exhibits a band gap of 1.328 eV. Further, the tri-s-triazine structures are arranged in ternary form, and the properties are studied by increasing the number of B atoms in the tri-s-triazine rings. The outcome presents that the structures are planar, and band gap values are reduced further. Also, the reactivity of the sheets is increased, which is confirmed by the electrophilicity index. It is proposed that the sheets with a high reactivity can be used for the removal of hazardous ions and molecules from the industrial wastage.