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Insight into incident photon to current conversion efficiency in chlorophylls
  • Samira Sabagh,
  • Mohammad Izadyar,
  • Foroogh Arkan
Samira Sabagh
Ferdowsi University of Mashhad

Corresponding Author:[email protected]

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Mohammad Izadyar
, Ferdowsi University of Mashhad
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Foroogh Arkan
Harvard University, Ferdowsi University of Mashhad
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Abstract

Photovoltaic properties of the natural dyes of chlorophylls consist of Chl a, Chl b, Chl c2, Chl d, Phe a, Phe y and Mg-Phe a, were studied in the gas phases and water. The extension of the π-conjugated system, the substitution of the central Mg2+ and proper functional groups in the chlorophyll structures can amplify the charge transfer and photovoltaic performance. Chl a shows more favorable dynamics of charge transfer than other studied chlorophylls. Chl d, Phe a, Phe y and Mg-Phe a, have a greater rate of the exciton dissociation in comparison with Chl a, Chl b, and Chl c2 originated from a lower electronic chemical hardness, a lower exciton binding energy, and a bigger electron-hole radius. As a result, better efficiencies of the light-harvesting and energy conversion of the chlorophylls mainly appear in the Soret band. The LHE values of the chlorophylls in water show that solvent favorably affects the ability of light-harvesting of the photosensitizers. Finally, based on the energy conversion efficiency, Chl a, Phe a, and Mg-Phe a, are proposed as the best candidates for using in the dye-sensitized solar cells.
17 Aug 2020Submitted to International Journal of Quantum Chemistry
18 Aug 2020Submission Checks Completed
18 Aug 2020Assigned to Editor
21 Aug 2020Reviewer(s) Assigned
22 Aug 2020Review(s) Completed, Editorial Evaluation Pending
24 Aug 2020Editorial Decision: Accept
28 Sep 2020Published in International Journal of Quantum Chemistry. 10.1002/qua.26483