ArticleJournal of molecular modeling2026
A computational study on the role of furan-based π-spacers in enhancing the efficiency of a DSSC.
Article in Journal of molecular modeling, 2026. 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
contextThe structural parameters, frontier molecular orbital (FMO) distribution, electrostatic potential surfaces (ESP), and optical and photovoltaic parameters were investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) to study the effects of changing the π-spacers in a sensitizer utilized for a dye-sensitized solar cell (DSSC). Three different strategies were employed for the modification of π-spacers: a) changing the spacer length, b) different spacer units, and c) maintaining the π-spacer planarity upon the introduction of multiaromatic rings. In this work, we designed eight novel dyes by changing the π-spacer in a D-π-A framework, which could be used for the fabrication of a DSSC. The effects of furan derivatives on the calculated photophysical and photovoltaic descriptors of the sensitizers were comprehensively analyzed. The charge transfer characteristics were quantified using a transition density matrix (TDM) and a charge density difference map (CDDM). The simulated absorption spectra of the dyes show strong absorption in the visible region with a bathochromic shift compared to the reference dye. Dyes 3 and 4 absorb at 506 and 453 nm in the solvent phase with high oscillator strengths above 2. The photovoltaic descriptors highlight dye 6 as a promising candidate with a relatively high open-circuit voltage of 1.2 eV, a favorable electron injection driving force (-1.64 eV), and an improved fill factor. Adsorption studies of dyes anchored onto TiO
methodsQuantum chemical calculations (optimization) were performed with the DFT method, B3LYP, and the 6-31G(d,p) basis set. TDDFT with CAM-B3LYP/6-31G(d,p) was adopted to obtain the optical properties of the dyes (gas and solvent phases). The effect of the implicit solvent environment was considered with the polarizable continuum model (PCM) using methanol as the solvent for DFT and TDDFT calculations. Comprehensive analysis was performed to obtain structural, electronic (HOMO-LUMO gap and energy), molecular electrostatic potential, optical (absorption spectra, excited state lifetime, and oscillator strength), and photovoltaic parameters (V
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