Tuning the charge transfer and optoelectronic properties of tetrathiafulvalene based organic dye-sensitized solar cells: a theoretical approach.

ABSTRACT: Here, we have designed a series of dyes following the donor-π-acceptor (D-π-A) architecture by incorporating tetrathiafulvalene (TTF) as the donor unit and phthalazine (PTZ), diketopyrrolopyrrole (DPP) and quinoxaline (QNX) as the acceptor units, along with the thiophene unit as a π-bridge. The designed dyes have been designated as TTF-PTZ, TTF-DPP and TTF-QNX respectively. We have used cyanoacrylic acid as the anchoring group for the dyes TTF-PTZ and TTF-DPP, while for the third dye, TTF-QNX, we used a carboxylic group. The structural, electronic and photochemical properties of the designed dyes are investigated under the regime of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. In this regard, the dihedral angle, energies of the highest occu

SUBMITTER: Bora SR 

PROVIDER: S-EPMC9044474 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature