Molecular design of novel indacenodithiophene‐based organic dyes for efficient dye‐sensitized solar cells applications

Indacenodithiophene (IDT)‐based high‐efficiency photovoltaics have received increasing attention recently. This paper reports a density functional theory investigation of the electronic and optical properties of three IDT‐based organic dyes together with the dye/(TiO2)46 interface. In order to enhan...

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Bibliographic Details
Published in:International journal of quantum chemistry 2020-04, Vol.120 (8), p.n/a
Main Authors: Fan, Wen‐Jie, Zhao, Dan, Liu, Na, Tan, Da‐Zhi, Chen, Yong‐Gang
Format: Article
Language:English
Subjects:
Chemistry
Conjugation
Density functional theory
DFT simulations
Doppler effect
Dye-sensitized solar cells
Dyes
indacenodithiophene
Mathematical analysis
molecular design
Molecular orbitals
Nitrogen atoms
Optical properties
organic dyes
Photoelectric effect
Photoelectricity
Photovoltaic cells
Physical chemistry
Quantum physics
Red shift
Titanium dioxide
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Summary:Indacenodithiophene (IDT)‐based high‐efficiency photovoltaics have received increasing attention recently. This paper reports a density functional theory investigation of the electronic and optical properties of three IDT‐based organic dyes together with the dye/(TiO2)46 interface. In order to enhance the photoelectric properties of IDT dyes, this paper considers two methods for the structure modification of the experimentally reported dye DPInDT (J. Org. Chem. 2011, 76, 8977): the extension of the conjugation length by dithienothiophene as well as the heteroatom substitution of the bridging atoms by electron‐rich nitrogen atoms. Our calculations show that both methods obviously affect the distributions of the molecular orbitals and notably red shift the absorption peaks of around 20 nm, with the former method demonstrating enhanced light harvesting efficiency. The structure modifications proposed also enhance the emission spectrum properties for IDT‐based organic dyes. The calculated ultrafast injection time of electrons from the excited state of IDT dyes to the (TiO2)46 belongs to the femtosecond order of magnitude, and is ideal for efficient photoelectric conversion process in dye‐sensitized solar cells (DSSCs) applications. The IDT dyes designed in this paper have good electronic and spectroscopic properties. This study is expected to provide useful guidance for the development of novel IDT dyes for applications in DSSCs. By the density‐functional theory calculations, this paper demonstrates that both the extension of the conjugation length by dithienothiophene and the heteroatom substitution of the bridging atoms by electron‐rich nitrogen atoms can significantly improve the optical properties of indacenodithiophene (IDT)‐based organic dyes. Our results shed light on the development of novel IDT dyes for DSSC applications.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.26147