Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells.

ABSTRACT: Ten molecules were theoretically calculated and studied through density functional theory with the M06 density functional and the 6-31G(d) basis set. The molecular systems have potential applications as sensitizers for dye-sensitized solar cells. Three molecules were taken from the literature, and seven are proposals inspired in the above, including the azomethine group in the π-bridge expecting a better charge transfer. These molecular structures are composed of triphenylamine (donor part); different combinations of azomethine, thiophene, and benzene derivatives (π-bridge); and cyanoacrylic acid (acceptor part). This study focused on the effect that the azomethine group caused on the π-bridge. Ground-state geometry optimization, the highest occupied molecular orbital, the lowest unoccupie

SUBMITTER: Delgado-Montiel T 

PROVIDER: S-EPMC6864646 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature