New Dual Donor-Acceptor (2D-π-2A) Porphyrin Sensitizers for Stable and Cost-Effective Dye-Sensitized Solar Cells

2013 ◽  
Vol 8 (9) ◽  
pp. 2144-2153 ◽  
Author(s):  
Ram B. Ambre ◽  
Gao-Fong Chang ◽  
Manoj R. Zanwar ◽  
Ching-Fa Yao ◽  
Eric Wei-Guang Diau ◽  
...  
2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Reda M. El-Shishtawy ◽  
Shaaban A. Elroby ◽  
Abdullah M. Asiri ◽  
Rifaat H. Hilal

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.


2012 ◽  
Vol 93 (1-3) ◽  
pp. 1488-1497 ◽  
Author(s):  
Hsuan-Chih Chu ◽  
Duryodhan Sahu ◽  
Ying-Chan Hsu ◽  
Harihara Padhy ◽  
Dhananjaya Patra ◽  
...  

2010 ◽  
Vol 49 (37) ◽  
pp. 6646-6649 ◽  
Author(s):  
Takeru Bessho ◽  
Shaik M. Zakeeruddin ◽  
Chen-Yu Yeh ◽  
Eric Wei-Guang Diau ◽  
Michael Grätzel

2018 ◽  
Vol 3 (2) ◽  
pp. 213-220 ◽  
Author(s):  
Aditya Ashok ◽  
Sumi E. Mathew ◽  
Shivakumar B. Shivaram ◽  
Sahadev A. Shankarappa ◽  
Shantikumar V. Nair ◽  
...  

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