Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFTTDDFT Study of the Electronic Structures and Absorption Properties

المؤلفون المشاركون

Asiri, Abdullah M.
Elroby, Shaaban A.
Hilal, Rifaat H.
El-Shishtawy, Reda M.

المصدر

International Journal of Photoenergy

العدد

المجلد 2014، العدد 2014 (31 ديسمبر/كانون الأول 2014)، ص ص. 1-11، 11ص.

الناشر

Hindawi Publishing Corporation

تاريخ النشر

2014-09-01

دولة النشر

مصر

عدد الصفحات

11

التخصصات الرئيسية

الكيمياء

الملخص 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.

نمط استشهاد جمعية علماء النفس الأمريكية (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

نمط استشهاد الجمعية الأمريكية للغات الحديثة (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

نمط استشهاد الجمعية الطبية الأمريكية (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

نوع البيانات

مقالات

لغة النص

الإنجليزية

الملاحظات

Includes bibliographical references

رقم السجل

BIM-1036781