ArticleJournal of molecular modeling2025
Influence of auxiliary acceptor substitution at D-A1-π-A2 structured highly efficient organic molecules for dye-sensitized solar cells using computational study.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextThis study used the PTRA-based molecule to design and investigate seven new donor-acceptor1-π-acceptor2 (D-A1-π-A2) organic dyes (PTRA1-PTRA7) for dye-sensitized solar cells (DSSCs). All dyes had an electron-A2 group made of rhodanine-3-acetic acid and a thiophene group as a spacer, while the electron-A1 unit varied from D-A1-π-A2. Optoelectronics was explored in relation to a structure and its influences. For the dyes PTRA1-PTRA7, the computational analysis of density functional theory (DFT) and its extended time-dependent DFT (TD-DFT) approaches was performed. The driving force of electron injection (
methodsFormalisms of the conductor-like polarizable continuum model (CPCM) have been used to study solvent effects. The results of the CPCM/TD-DFT demonstrate that precise absorption energies can only be obtained when the solvent effect is taken into account in the geometries of the excited states. The Gaussian 09w software package is used for related calculations.
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