Tetrazole as a New Anchoring Group for the Functionalization of TiO₂ Nanoparticles: A Joint Experimental and Theoretical Study

Functional hybrid materials are an important tool for generating original architectures featuring desirable properties for multiple applications. The success in creating innovative materials with valuable functionalities relies on the close interaction between the organic and inorganic parts of the hybrid system. Herein, we report the use of tetrazole as an anchoring group for the photosensitization of TiO2 nanoparticles by an organic chromophore and the related performance in dye-sensitized solar cells. The interaction mode between the tetrazole motif and TiO2 was thoroughly investigated by various techniques. The overall study reveals that the optoelectronic and photovoltaic properties of the dye featuring tetrazole rival those of an analogue bearing a carboxylic acid function, even leading to significantly enhanced photovoltage in the device. These results demonstrate the effectiveness of the tetrazole functional group as a serious alternative anchoring group for organic photosensitizers in hybrid materials for energy.