Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study

Highlight
- LD14-TiO2 theoretical model DSSC shows photon-induced injection charge.
- It has quantified the interaction of the LD14 with the TiO2 clusters.
- The TD-DFT of LD14-TiO2 show a proper description of the experimental results.

The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dye-sensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters.