| Abstrakt: |
To examine the relationship between chemical structure modification and photovoltaic performance, we designed six metal-free organic molecules (M2-M7) of structure D-π1-A-π2-A based on the base molecule M1 of structure D-π1-π2-A, introducing a new auxiliary acceptor (A) and varying the π2-spacer at the same time, to study their performance in dye-sensitized solar cells. Using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, several parameters were calculated and discussed, including LUMO and HOMO energy levels of the HOMO–LUMO energy gap, frontier molecular orbitals, absorption properties, nonlinear optical properties (NLO), light-harvesting efficiency (LHE), electron injection driving force (ΔGinj), dye regeneration driving force (ΔGreg), reorganization energy (λtotal), and vertical dipole moment (μnormal) of the studied dyes (M1–M7). The results of the proposed dyes proved promising for use as sensitizers in the DSSC device due to their lower energy gap, red- and NIR-shifted absorption band, higher LHE and NLO properties, lower ΔGreg and λtotal values, negative ΔGinj value, and higher μnormal value reflecting higher VOC compared to the reference dye M1. The results of these proposed dyes (M2-M7) will be considered favorable indicators for experimenters to synthesize effective dyes for use in the DSSC device. [ABSTRACT FROM AUTHOR] |
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