四硫富瓦烯作为染料敏化太阳能电池有机染料电子给体的理论研究

doi:10.3866/PKU.WHXB201311262

Abstract

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

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

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

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