The sensitizer dye contacts onto the TiO2 surface through an anchoring group in a Dye-Sensitized Solar Cells (DSSC). The thermal stability of the anchoring group and TiO2 binding contact is important to be considered in order to obtain the cell stability. Phosphonic acid is an anchoring group that has a good binding-contact thermal stability with TiO2 surface. In this research we investigated through the computational study the electronic properties of carbazole derivative compounds endowed with the phosphonic anchoring-groups (CP). A series of 10 CP derivatives was studied which has a different functional donor group. The electronic properties were investigated using the TD-DFT method with the CAM-B3LYP basis set. The substitution of carboxyl group with the phosphonic one showed the absorption spectrum to the blue shift (5-70 nm) which gave a less beneficial effect to the DSSC performance. The addition of donor functional group aniline into the CP (aniline-CP) could shift back the absorption spectrum to the red-shift. The DSSC parameter also has been calculated including the electron injection driving force ΔGinject and the open circuit votage (eVOC). Overall the aniline-CP has the best performance among the observed compounds which showed the highest ΔGinject (-0.84872 eV) and eVOC (2.763 V).
|IOP Conference Series: Materials Science and Engineering
|Published - 30 Jun 2020
|2nd International Conference on Chemistry and Material Science, IC2MS 2019 - Malang, East Java, Indonesia
Duration: 2 Nov 2019 → 3 Nov 2019