Theoretical Studies on Metalloporphyrin–Polyoxometalates Hybrid Complexes for Dye-Sensitized Solar Cells

We use time-dependent density functional theory methods to discuss the absorption spectra, electronic transition properties, and photovoltaic performance of metalloporphyrin–polyoxometalates (POM) complexes for p-type dye-sensitized solar cells (DSSCs). The results show that the energy levels of the frontier molecular orbitals for dyes 2 – 6 match the requirements of p-type DSSCs. The absorption spectra of dyes 2 – 6 exhibit larger and broader absorptions compared to that of dye 1 by the introduction of POM. In addition, the photovoltaic performances of dyes 2 – 6 are suitable for high-efficiency DSSCs. This paper is expected to advance the design of metalloporphyrin–POM hybrid dyes with excellent performance in DSSCs.