Citation: CHEN Xi-Ming, JIA Chun-Yang, WAN Zhong-Quan, YAO Xiao-Jun. Theoretical Investigations of Tetrathiafulvalene Derivative as Electron Donor in Organic Dye for Dye-Sensitized Solar Cells[J]. Acta Physico-Chimica Sinica, ;2014, 30(2): 273-280. doi: 10.3866/PKU.WHXB201311262 shu

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

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 Date: 26 September 2013
Available Online: 26 November 2013
Fund Project: 国家自然科学基金(21272033)，电子薄膜与集成器件国家重点实验室创新基金(CXJJ201104)以及北京分子科学国家实验室(筹)开放基金资助项目 (21272033)，电子薄膜与集成器件国家重点实验室创新基金(CXJJ201104)以及北京分子科学国家实验室(筹)

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.
- Tetrathiafulvalene,
- Dye sensitizer,
- Density functional theory,
- Time-dependent density functional theory,
- Dye-sensitized solar cell
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