Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells.

ABSTRACT: Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, three porphyrin dyes with different acceptors, such as carboxylic acid, cyanoacrylic acid, and 2-cyano-N-hydroxyacrylamide, have been designed. Compared to the best sensitizer (YD2-o-C8) so far, these designed dyes have small highest occupied orbital to lowest unoccupied orbital (HOMO-LUMO) band gaps, and wide absorptions with large oscillator strength at porphyrin Q bands. And the designed Dye1 is similar to YD2-o-C8 in electronic coupling with TiO₂, while improved Dye2 and Dye3 are better than YD2-o-C8, thus, Dye2 and Dye3 will be much faster for electron injection in dye-sensitized solar cell systems based on their long-term stable and efficient anchor groups. All these

SUBMITTER: Jin X 

PROVIDER: S-EPMC9080764 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature