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Structure-property relationships for three indoline dyes used in dye-sensitized solar cells: TDDFT study of visible absorption and photoinduced charge-transfer processes

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Abstract

The electronic structures of three D-A-π-A indoline dyes (WS-2, WS-6, and WS-11) used in dye-sensitized solar cells (DSSCs) were studied by performing quantum chemistry calculations. The coplanarity of the A-π-A segment and distinct noncoplanarity of the indoline donor part of each dye were confirmed by checking the calculated geometric parameters. The relationships between molecular modifications and the optical properties of the dyes were derived in terms of the partial density of states, absorption spectrum, frontier molecular orbital, and excited-state charge transfer. 3D real-space analysis of the transition density (TD) and charge difference density (CDD) was also performed to further investigate the excited-state features of the molecular systems, as they provide visualized physical pictures of the charge separation and transfer. It was found that modifying the alkyl chain of the bridge unit near the acceptor unit is an efficient way to decrease dye aggregation and improve DSSC efficiency. Inserting a hexylthiophene group next to the donor unit leads to a complicated molecular structure and a decrease in the charge-transfer ability of the system, which has an unfavorable impact on DSSC performance.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (grant nos. 10604012 and 10974023), the Program for Liaoning Excellent Talents in University (grant no. LJQ2012002), and Program for New Century Excellent Talents in University (Grant No. NCET-12-0077).

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  1. School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian, 116024, People’s Republic of China

    Huixing Li & Maodu Chen

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  1. Huixing Li
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  2. Maodu Chen
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Correspondence to Maodu Chen.

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Li, H., Chen, M. Structure-property relationships for three indoline dyes used in dye-sensitized solar cells: TDDFT study of visible absorption and photoinduced charge-transfer processes. J Mol Model 19, 5317–5325 (2013). https://doi.org/10.1007/s00894-013-2024-4

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