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Photovoltaic properties of the flavonoid‐based photosensitizers: Molecular‐scale perspective on the natural dye solar cells
Author(s) -
Sabagh Samira,
Izadyar Mohammad,
Arkan Foroogh
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26171
Subject(s) - chemistry , polarizability , oscillator strength , excited state , molecular orbital , chemical physics , photochemistry , electron transfer , photovoltaic system , computational chemistry , molecule , organic chemistry , atomic physics , ecology , physics , astronomy , biology , spectral line
The molecular modification and the effects of the gas and water media on the ability of some flavonoids as the photosensitizers in the natural dye‐sensitized solar cells were theoretically investigated. According to the results, water increases the electrophilicity of the dyes and weakens the dye/TiO 2 coupling, prohibiting the electron injection toward TiO 2 . A longer path for charge transfer and a less electron‐hole overlap for dihydroxychromens elevate the electron transfer more efficient than trihydroxychromen‐based flavonoids. However, the presence of water molecules within an increment in the OH groups in the flavonoid structures improves their spectroscopic properties, which is related to decrement in the gap of the frontier molecular orbitals and increment in the oscillator strength. Also, such favorable structural effects and influence of the water medium on the polarizability and excited‐state lifetime have emerged. According to the energy conversion efficiency, water is a favorable solvent for dihydroxychromen‐based flavonoids. Finally, different analyses on the structural geometries, excited‐state, lifetime within the kinetics, and dynamics of the photovoltaic processes were performed and discussed.