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料的理论研究  

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

作　　者：张吉[1,2] 李海斌[2] 吴勇[2] 耿允[2] 段雨爱[2] 廖奕[1,2] 苏忠民[2] 

机构地区：[1]首都师范大学化学系,北京100048 [2]东北师范大学化学学院,功能材料化学研究所,长春130024

出　　处：《高等学校化学学报》2011年第6期1343-1348,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20903020);“长江学者和创新团队发展计划”项目(批准号:IRT0714);国家“九七三”计划项目(批准号:2009CB623605)资助

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.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.

关 键 词：吩噻嗪类染料 电子给体 垂直跃迁能 激子结合能 自由能变 含时密度泛函理论(TD-DFT) 

分 类 号：O641[理学—物理化学]