jz302101j_si_001.pdf (85.2 kB)
Molecular Design of Porphyrins for Dye-Sensitized Solar Cells: A DFT/TDDFT Study
journal contribution
posted on 2015-12-16, 22:24 authored by N. Santhanamoorthi, Chien-Min Lo, Jyh-Chiang JiangTo design efficient sensitizers for dye-sensitized solar
cells
(DSSCs), a series of porphyrin sensitizers with different electron-donating
and withdrawing substituents are investigated using the density functional
theory (DFT) and time-dependent DFT approach. We found that the designed
dyes have smaller highest occupied molecular orbital to lowest unoccupied
molecular orbital (HOMO–LUMO) energy gap values, and the absorption
bands are broadened and shifted to longer wavelengths compared to
the so far best sensitizer (YD2-o-C8). Importantly, our designed dyes
have larger contributions of the anchoring group to the LUMOs, which
enhance the electron injection process. Our calculation results indicated
that the new systems should have better performance than the existing
efficient dyes due to their improved optical properties.