Theoretical study of new potential semiconductor surfaces performance for dye sensitized solar cell usage: TiO2-B (001), (100) and H2Ti3O7 (100).

Hydrogen titanate (H 2 Ti 3 O 7 ) and TiO 2 -B polymorph are potential surfaces identified experimentally in the last years, which need to be analyzed. To study their performance as surfaces for dye sensitized solar cells (DSSC), a set of dye adsorption configurations were evaluated on them, as model dye the small and organic catechol molecule was used. We have calculated adsorption geometry, energy, electronic transfer from dye to semiconductor adsorbent and frontier orbitals by means of density functional theory (DFT). Results show that vacancy-like defected H 2 Ti 3 O 7 (100) and TiO 2 -B (100) surfaces present favorable adsorption energies. Finally, an adequate energy level alignment make both surfaces prone to be adequate for direct electron transfer upon excitation, from catechol to the conduction band of the semiconductors, with bands located in the Visible region of the electromagnetic spectrum. Additionally, the band structure alignment indicates an increase in the open circuit voltage, in reference to I 2 /I 3 − redox pair potential. All these characteristics make hydrogen titanate (H 2 Ti 3 O 7 ) and TiO 2 -B polymorph promising for DSSC applications. [ABSTRACT FROM AUTHOR]