Modeling titanium dioxide nanostructures for photocatalysis and photovoltaics.

Accordingly, the exciton binding energy exhibits a decreasing trend with size, moving from energy values of 3 eV to less than 1 eV for the largest model with the selected PBEx functional, 33,34 where the HF percentage has been calibrated to 12.5% to reproduce the experimental value for bulk TiO 2 (3.20 eV). 35,36 In addition, starting from the computed values, the authors considered an extrapolation procedure to define the size at which the TiO 2 nanoparticles will exhibit a bulk-like electronic structure.

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