Combined computational and experimental study the effect of doped magnesium into betanine-sensitized tio₂ photoanode for dye-sensitized solar cells application

A preliminary study of the effect of magnesium-doped into betanine-sensitized TiO₂ thin layers has been carried out computationally and experimentally. The computational calculation was performed to observe the effect of magnesium on the interaction molecular of betanine onto TiO₂ surface, using Ti1₂O₂₈H₈ model cluster. It was found out that the distance of the oxygen on the anchoring site betanine with the Ti in TiO₂/Mg cluster is shorter compare to that one in TiO₂ cluster. This result confirms the bond between betanine and TiO₂ is stronger in the case of Mg²⁺ incorporation. The Natural Population Calculation also confirms that the electron transport from betanine to the TiO₂ is more facilitated after Mg²⁺ incorporation. These results are also supported by the HOMO-LUMO profile of TiO_2-betanine and TiO₂/Mg. The XRD and SEM measurement confirm there are no effect on the TiO₂ structure and morphology with the incorporation of Mg²⁺. The thin-film UV-Vis measurement confirms there is a bandgap shift after the incorporation of Mg.