DFT/TDDFT Study of Electronic and Optical Properties of Modified Indigofera Tinctoria Dyes as Solar Cell Sensitizers
DOI:
https://doi.org/10.48048/tis.2026.11890Keywords:
Indigofera tinctoria, Dye-sensitized solar cells, Density functional theory, Time-dependent DFT, Natural dyes, Light-harvesting efficiency, SDG 7 affordable and clean energy, SDG 13 climate actionAbstract
Renewable energy technology plays an important role in tssshe realization of sustainable development objectives, such as those by the United Nations (UN) on Sustainable Development Goals (SDGs). In this regard, the natural dye extracted from Indigofera tinctoria (indigo) is a potential source for low cost and eco-friendly photo-sensitizer which could be used in Dye-Sensitized Solar Cells (DSSCs). In this study, the electronic and optical characteristics of modified indigo derivatives are investigated for utilization in DSSCs using first-principles method. Four donor-indigo-acceptor (D-Indigo-A) architectures were developed by replacing the amine-type donating groups as well as the cyanoanistan acceptor conformations in the indigo scaffold. The DFT/TDDFT calculations at the B3LYP/def2-SVP level in DMF identified that these structure modifications brought about remarkable improvements in the optoelectronic properties, especially for M2. This derivative showed a red shift in absorption peak (518.8 nm), lower HOMO-LUMO energy gap (2.25 eV), high light-harvesting efficiency (74.72%), low exciton binding energy (0.28 eV) and suitable kinetics of electron injection/dye regeneration. These findings demonstrate the potential of these modified indigo derivatives as effective, environmentally friendly and low-cost natural sensitizers that correspond to SDG 7 (Affordable and Clean Energy) and SDG 13 (Climate Action).
HIGHLIGHTS
- Novel donor-indigo-acceptor (D-Indigo-A) dye models were designed by introducing amine donor groups and cyanoacrylate acceptors into natural Indigofera tinctoria.
- Density functional theory (DFT) and time-dependent DFT (TDDFT) simulations revealed significant improvements in electronic and optical properties compared to unmodified indigo.
- The M2 derivative exhibited a red-shifted absorption maximum (518.8 nm), a reduced HOMO-LUMO gap (2.25 eV), and the lowest exciton binding energy (0.28 eV), enhancing charge transfer and light harvesting.
- Modified indigo dyes demonstrated favorable free energy of electron injection and regeneration, indicating efficient electron mobility and suppressed recombination.
- This study highlights natural indigo derivatives as promising, eco-friendly, and cost-effective sensitizers for dye-sensitized solar cells, aligning with SDG 7 (Affordable and Clean Energy).
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