NDLI: Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells

Content Provider	Springer Nature Link
Author	Zhang, Cai Rong Liu, Li Zhe, Jian Wu Jin, Neng Zhi Yuan, Li Hua Chen, Yu Hong Wei, Zhi Qiang Wu, You Zhi Liu, Zi Jiang Chen, Hong Shan
Copyright Year	2012
Abstract	The computations of the geometries, electronic structures, dipole moments and polarizabilities for indoline and triphenylamine (TPA) based dye sensitizers, including D102, D131, D149, D205, TPAR1, TPAR2, TPAR4, and TPAR5, were performed using density functional theory, and the electronic absorption properties were investigated via time-dependent density functional theory with polarizable continuum model for solvent effects. The population analysis indicates that the donating electron capability of TPA is better than that of indoline group. The reduction driving forces for the oxidized D131 and TPAR1 are slightly larger than that of other dyes because of their lower highest occupied molecular orbital level. The absorption properties and molecular orbital analysis suggest that the TPA and 4-(2,2diphenylethenyl)phenyl substituent indoline groups are effective chromophores in intramolecular charge transfer (IMCT), and they play an important role in sensitization of dye-sensitized solar cells (DSCs). The better performance of D205 in DSCs results from more IMCT excited states with larger oscillator strength and higher light harvesting efficiency. While for TPA dyes, the longer conjugate bridges generate the larger oscillator strength and light harvesting efficiency, and the TPAR1 and TPAR4 have larger free energy change for electron injection and dye regeneration.
Starting Page	1553
Ending Page	1563
Page Count	11
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	19
Issue Number	4
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-12-28
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Absorption spectra Density functional theory Dye sensitized solar cells Electronic structure Organic dye sensitizer Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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