Charge-transfer excitations and photoinduced injection in nasunin-Ag₃ complexes adsorbed on metal-oxide semiconductors.

Authors

Margarita Bužančić Milosavljević, Antonija Mravak, Martina Perić Bakulić

Published in

Physical chemistry chemical physics : PCCP. Aug 03, 2026. Epub Aug 03, 2026.

Abstract

Novel optoelectronic systems are crucial for mitigating the environmental impact of energy production. To this end, we focus on the design of photosensitizers with strong one- and two-photon optical responses that also enable charge transfer at semiconductor interfaces. In this context, atomically precise noble metal nanoclusters (NCs) are employed in conjunction with the natural dye nasunin⁺, owing to their quantum-confined electronic structures and their ability to bridge macroscopic and nanoscale regimes. In particular, density functional theory (DFT) and its time-dependent extension (TDDFT) are used to investigate the electronic structure and optical and photovoltaic properties of the proposed nasunin-Ag₃ bio-nano hybrid. Through metal-ligand hybridization, we demonstrate how the excited-state manifold can be tuned to achieve favorable energy level alignment and promote charge transfer. Furthermore, real-space grid-based DFT calculations of the TiO₂-anchored system provide insight into the mechanism of photoinduced electron injection. These results offer a theoretical framework for the rational design of next-generation bio-NC sensitizers for solar energy conversion.

PMID:
42544406
Bibliographic data and abstract were imported from PubMed on 03 Aug 2026.

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