染料敏化太阳能电池中具有不同电子给体的吩噻嗪类有机光敏染科的理论研究

采用密度泛函理论和含时密度泛函理论方法计算了2个吩噻嗪类染料及其吸附到TiO2上后分子的基态和激发态光物理性质与热力学参数.结果表明,电子给体的改变虽未明显改变染料的光谱性质(垂直跃迁能和振子强度),但可以改变分子的前线轨道能级,进而影响染料分子的激子结合能Eb及激发态电子注入到半导体TiO2中的驱动力△Gint的大小...

TD-DFT Studies on Phenothiazine-based Dyes with Different Donor in Dye-sensitized Solar Cells

To shed light on the effects of the donor part in organic dyes on the energy conversion efficiency of dye-sensitized solar cells (DSSCs), Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were carried out to gain insights into the photophysical properties and the parameters of electron injection and transfer for the ground and excited states of phenothiazine-based dyes before and after binding to titanium dioxide(TiO2). The theoretical results reveal that the exciton binding energy Eb and the free energy change ΔGint for the electron injection of the dyes are crucial in determining the energy conversion efficiency of DSSCs when these dyes have the similar absorption spectra,i.e vertical transition energies and oscillator strength. We hope our conclusions would play a theoretical guiding role in the design and synthesize of new organic dyes.