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

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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.

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Acknowledgments

This work supported by the Basic Scientific Research Foundation for Gansu Universities of China (Grant No. 1210ZTC055), National Natural Science Foundation of China (Grant Nos. 11164016, 11164015), and scientific developmental foundation of Lanzhou University of Technology. The authors gratefully wish to appreciate the reviewers for reviewing the manuscript and making important suggestions.

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Authors and Affiliations

  1. Department of Applied Physics, Lanzhou University of Technology, Lanzhou, Gansu, 730050, China

    Cai-Rong Zhang, Li Liu, Li-Hua Yuan, Yu-Hong Chen & Zhi-Qiang Wei

  2. State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou, Gansu, 730050, China

    Cai-Rong Zhang, Yu-Hong Chen, Zhi-Qiang Wei & You-Zhi Wu

  3. Gansu Computing Center, Lanzhou, Gansu, 730030, China

    Jian-Wu Zhe & Neng-Zhi Jin

  4. Institute of Electronic Information Science and Technology, Lanzhou City University, Lanzhou, Gansu, 730070, China

    Zi-Jiang Liu

  5. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, Gansu, 730070, China

    Hong-Shan Chen

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  1. Cai-Rong Zhang
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Zhang, CR., Liu, L., Zhe, JW. et al. Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells. J Mol Model 19, 1553–1563 (2013). https://doi.org/10.1007/s00894-012-1723-6

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  • DOI: https://doi.org/10.1007/s00894-012-1723-6

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