Low-cost ecofriendly natural dyes are promising alternatives to synthetic metal-based counterparts in dye-sensitized solar cells. Extracts from North African Artemisia campestris, Rosmarinus officinalis, Haloxylon scoparium, and Juniperus phoenicea are comparatively evaluated here as future sensitizers and UV protectors. Experimentally, FTIR spectra confirm the presence of stable π-conjugations with -OH and -COOH groups necessary for good adsorption and charge transfer on TiO₂. Extract electronic-absorption spectra confirm broad absorption 190–800 nm, while TGA and DTA confirm stability. Corresponding phytochemical dyes, Esculetin-6-O-glucoside, Scutellarein, 3-(2-N-Acetyl-N-methylaminoethyl)indol, and 3-p-Coumaroylquinic acid are modeled using DFT/TDDFT (CAM-B3LYP/6-311G(d,p)) for their frontier orbital energies, light-harvesting efficiency (LHE), and charge-injection properties. Quercetin and Rutin are used for computational benchmarking. Natural-Bond-Orbital analysis correlates high intramolecular donor-acceptor stabilization and photovoltaic descriptors LHE and injection-driving force. Juniper- and Rosemary-derived compounds show UV-absorption and charge-transfer best performances, potentially promising sensitizers and UV-protectors. The results justify future device prototyping and natural dye optimization.

Title

Chemical Physics

Publisher

Elsevier

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

2.4

Publication Type

Both (Printed and Online)

Volume

--

Year

2025

Pages

112890