Tuning the reactivity of tri-s-triazine, trinitro-tri-s-triazine and ternary tri-s-triazine graphitic C < sub > 3 < /sub > N < sub > 4 < /sub > quantum dots through H-functionalized and B-doped complexes: A density functional study

Chemosphere. 2021 Feb 8;272:129901. doi: 10.1016/j.chemosphere.2021.129901. Online ahead of print.ABSTRACTModifying 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 pr...

Source: Chemosphere - February 19, 2021 Category: Chemistry Authors: D Ravichandran R Akilan S Vinnarasi R Shankar S K Khadheer Pasha Sivakumar Manickam Source Type: research