Structural planarity and conjugation effects of novel symmetrical acceptor–donor–acceptor organic sensitizers on dye-sensitized solar cells

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.

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Theoretical Study of WS-9-Based Organic Sensitizers for Unusual Vis/NIR Absorption and Highly Efficient Dye-Sensitized Solar Cells

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b03667 ◽

2015 ◽

Vol 119 (18) ◽

pp. 9782-9790 ◽

Cited By ~ 66

Author(s):

Minjie Li ◽

Li Kou ◽

Ling Diao ◽

Qing Zhang ◽

Zhonggao Li ◽

...

Keyword(s):

Solar Cells ◽

Theoretical Study ◽

Dye Sensitized Solar Cells ◽

Dye Sensitized ◽

Highly Efficient ◽

Nir Absorption ◽

Sensitized Solar Cells ◽

Organic Sensitizers

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Phenoxazine-based panchromatic organic sensitizers for dye-sensitized solar cells

Dyes and Pigments ◽

10.1016/j.dyepig.2014.12.020 ◽

2015 ◽

Vol 116 ◽

pp. 58-64 ◽

Cited By ~ 15

Author(s):

Jiajia Li ◽

Xichuan Yang ◽

Ming Cheng ◽

Mei Wang ◽

Licheng Sun

Keyword(s):

Solar Cells ◽

Dye Sensitized Solar Cells ◽

Dye Sensitized ◽

Sensitized Solar Cells ◽

Organic Sensitizers

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Efficient Organic Sensitizers with Pyridine-N-oxide as an Anchor Group for Dye-Sensitized Solar Cells

ChemSusChem ◽

10.1002/cssc.201402208 ◽

2014 ◽

Vol 7 (9) ◽

pp. 2640-2646 ◽

Cited By ~ 12

Author(s):

Lei Wang ◽

Xichuan Yang ◽

Jianghua Zhao ◽

Fuguo Zhang ◽

Xiuna Wang ◽

...

Keyword(s):

Solar Cells ◽

Dye Sensitized Solar Cells ◽

Dye Sensitized ◽

Anchor Group ◽

Sensitized Solar Cells ◽

Organic Sensitizers

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Novel BODIPY dyes with electron donor variety for dye-sensitized solar cells

RSC Advances ◽

10.1039/c7ra04402j ◽

2017 ◽

Vol 7 (54) ◽

pp. 33975-33985 ◽

Cited By ~ 12

Author(s):

Junxu Liao ◽

Hongbin Zhao ◽

Yongjun Xu ◽

Weinan Zhou ◽

Fei Peng ◽

...

Keyword(s):

Solar Cells ◽

Electron Donor ◽

Photovoltaic Performance ◽

Dye Sensitized Solar Cells ◽

Dye Sensitized ◽

Sensitized Solar Cells ◽

Organic Sensitizers

Four D–π–A organic sensitizers (CB1-4), with donor variety were synthesized. CB4, with the advantages of strong donor and suitable connect position presents the broad and intensive absorption, and the best photovoltaic performance with η of 4.28%.

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