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Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFTTDDFT Study of the Electronic Structures and Absorption Properties
Joint Authors
Asiri, Abdullah M.
Elroby, Shaaban A.
Hilal, Rifaat H.
El-Shishtawy, Reda M.
Source
International Journal of Photoenergy
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-09-01
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated.
Ground state properties have been computed at the B3LYP/6-31+ G * * level of theory.
The long-range corrected density functionals CAM-B3LYP, PBEPBE, PBE1PBE (PBE0), and TPSSH with 6-311++ G * * were employed to examine absorption properties of the studied dyes.
In an extensive comparison between experimental results and ab initio benchmark calculations, the TPSSH functional with 6-311++ G * * basis set was found to be the most appropriate in describing the electronic properties for the studied pyran and squaraine dyes.
Natural transition orbitals (NTO), frontier molecular orbitals (FMO), LUMO, HOMO, and energy gaps, of these dyes, have been analyzed to show their effect on the process of electron injection and dye regeneration.
Interaction between HOMO and LUMO of pyran and squaraine dyes was investigated to understand the recombination process and charge-transfer process involving these dyes.
Additionally, we performed natural bond orbital (NBO) analysis to investigate the role of charge delocalization and hyperconjugative interactions in the stability of the molecule.
American Psychological Association (APA)
El-Shishtawy, Reda M.& Elroby, Shaaban A.& Asiri, Abdullah M.& Hilal, Rifaat H.. 2014. Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFTTDDFT Study of the Electronic Structures and Absorption Properties. International Journal of Photoenergy،Vol. 2014, no. 2014, pp.1-11.
https://search.emarefa.net/detail/BIM-1036781
Modern Language Association (MLA)
El-Shishtawy, Reda M.…[et al.]. Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFTTDDFT Study of the Electronic Structures and Absorption Properties. International Journal of Photoenergy No. 2014 (2014), pp.1-11.
https://search.emarefa.net/detail/BIM-1036781
American Medical Association (AMA)
El-Shishtawy, Reda M.& Elroby, Shaaban A.& Asiri, Abdullah M.& Hilal, Rifaat H.. Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFTTDDFT Study of the Electronic Structures and Absorption Properties. International Journal of Photoenergy. 2014. Vol. 2014, no. 2014, pp.1-11.
https://search.emarefa.net/detail/BIM-1036781
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1036781