Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (2): 273-280.doi: 10.3866/PKU.WHXB201311262

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Theoretical Investigations of Tetrathiafulvalene Derivative as Electron Donor in Organic Dye for Dye-Sensitized Solar Cells

CHEN Xi-Ming1, JIA Chun-Yang1, WAN Zhong-Quan1, YAO Xiao-Jun2   

  1. 1 State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Microelectronics and Solid-State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China;
    2 State Key Laboratory of Applied Organic Chemistry, Lanzhou University, Lanzhou 730000, P. R. China
  • Received:2013-09-26 Revised:2013-11-25 Published:2014-01-23
  • Contact: JIA Chun-Yang E-mail:cyjia@uestc.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21272033), Innovation Fund of State Key Laboratory of Electronic Thin Films and Integrated Devices, China (CXJJ201104), and Beijing National Laboratory for Molecular Sciences, China (BNLMS).

Abstract:

To investigate the effect of a tetrathiafulvalene (TTF) unit on the photovoltaic properties of the corresponding dye sensitizer, a TTF-carbazole-based sensitizer, Dye 2, was designed; it was based on the framework of Dye 1. The geometries, electronic structures, and optical properties of Dye 1 and Dye 2 before and after binding to (TiO2)9 clusters were investigated using density functional theory (DFT) and timedependent DFT. The surface morphologies of the dyes on TiO2 (101) surfaces were simulated by periodic DFT calculations using the DMol3 program. The calculated results showed that the introduction of TTF units into dyes could help to inhibit dye aggregation on the TiO2 surface; this is conducive to intramolecular charge- transfer transitions and significantly improves the light-harvesting ability. The calculated results demonstrate that the TTF unit is a very promising electron donor for improving the photovoltaic properties of organic dye sensitizers.

Key words: Tetrathiafulvalene, Dye sensitizer, Density functional theory, Time-dependent density functional theory, Dye-sensitized solar cell

MSC2000: 

  • O641