Bioorganic dye-sensitized solar cell of carotenoid–pheophytin a–TiO2

Abstract

The isolated carotenoid and pheophytin a, the complex of carotenoid–pheophytin a and a carotenoid–pheophytin a–TiO₂ film have been investigated using the time-dependent density functional theory. Charge transfer mechanisms were revealed by the three-dimensional visualization technology. The photoinduced electron transfer, energy transfer and photoelectric conversion efficiency were systematically investigated in the above systems. Furthermore, the charge transfer mechanism and the energy transfer mechanism were studied when the investigated systems were optically excited in electronic transitions.