Computational Modelling of Panchromatic Porphyrins with Strong NIR Absorptions for Solar Energy Capture

Research paper by Neha Agnihotri

Indexed on: 22 Oct '16Published on: 20 Oct '16Published in: Chemical Physics Letters


Five potential push-pull porphyrin dyes (PR1-PR5) substituted with extended rylene anhydride units (n=1-5) as electron acceptors and (4-dimethylamino) phenyl ethynylene as an electron donor have been investigated computationally using density functional theory and time dependent-density functional theory. Their molecular orbital energies are reported together with their singlet and triplet electronic transition energies, oscillator strengths and charge transfer characteristics. These sensitizers are panchromatic, their fully-allowed charge transfer transitions extend well into the near infrared and their HOMO and LUMO energies appear well-matched to the band gap and electrochemical potential requirements of dye-sensitized solar cells (DSSCs).

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