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Computational studies on optoelectronic and charge transfer properties of some perylene‐based donor‐π‐acceptor systems for dye sensitized solar cell applications
Author(s) -
Manzoor Taniya,
Asmi Summera,
Niaz Saba,
Hussain Pandith Altaf
Publication year - 2017
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.25332
Subject(s) - perylene , dye sensitized solar cell , photochemistry , thiophene , acceptor , solar cell , homo/lumo , excited state , chemistry , electron donor , band gap , electron acceptor , materials science , optoelectronics , molecule , electrolyte , atomic physics , organic chemistry , physics , electrode , condensed matter physics , catalysis
We report DFT studies on some perylene‐based dyes for their electron transfer properties in solar cell applications. The study involves modeling of different donor‐π‐acceptor type sensitizers, with perylene as the donor, furan/pyrrole/thiophene as the π‐bridge and cyanoacrylic group as the acceptor. The effect of different π‐bridges and various substituents on the perylene donor was evaluated in terms of opto‐electronic and photovoltaic parameters such as HOMO‐LUMO energy gap, λ max , light harvesting efficiency(LHE), electron injection efficiency (Ø inject ), excited state dye potential ( E dye *), reorganization energy( λ ), and free energy of dye regeneration ( ΔG d y e R e g e n). The effect of various substituents on the dye–I 2 interaction and hence recombination process was also evaluated. We found that the furan‐based dimethylamine derivative exhibits a better balance of the various optical and photovoltaic properties. Finally, we evaluated the overall opto‐electronic and transport parameters of the TiO 2 ‐dye assembly after anchoring the dyes on the model TiO 2 cluster assembly.