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中文摘要：
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ΔGint的大小,并最终影响电池的能量转换效率.
英文摘要：
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 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.,transition energies and oscillator strength.We hope our conclusions would play a theoretical guiding role in the design and synthesis of new organic dyes.
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