ABSTRACT The power conversion efficiency (PCE) of dye-sensitised solar cells (DSSCs) measures their solar energy conversion performance. With PCEs below 15%, significant energy loss occurs, leading researchers to seek improvements to reduce fossil fuel dependence and enhance DSSCs as an alternative energy source. However, predicting PCE theoretically is challenging due to its dependence on various parameters. In this work, the improved normal model was used to predict the PCE accurately using DFT and TD-DFT of four nanocomposites consisting of catechin natural compound attached to carboxylated graphene quantum dots (GQD) that have been further doped at the centre/edge and decorated with a boronic group. The nanocomposites have been adsorbed on a TiO2 cluster for PCE estimation. This is the first attempt of using decorated GQD with boronic groups in a DSSC and estimating its PCE. The results show that the PCE of catechin improved from 0.077% to the range of 3.96% – 12.61% (B1-CG-C@TiO2 – B2-CG-C@TiO2). This was due to the improved short-circuit current density ( J sc ) and fill factor (FF) of all the nanocomposites and the improved open-circuit voltage ( V oc ) of all nanocomposites except B1-CG-C@TiO2 in comparison to catechin. This means all the designed nanocomposites are more promising candidates than catechin. Highlights Adsorption at carboxyl group is the most stable site among hydroxyl and GQD base. The improved normal model gives accurate V oc results. All designed nanocomposites exhibited higher PCEs than isolated catechin. Edged doping exhibited the highest V oc , high J sc , and highest PCE of 12.61%.
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