【作者】 傅妍； 李敏杰； 李重杲； 陆文聪；

【Author】 Yan Fu;Minjie Li;Zhonggao Li;Wencong Lu;Department of Chemistry,College of Sciences,Shanghai University;

【机构】 上海大学理学院化学系；

【摘要】 卟啉锌类染料敏太阳能电池^[1]的光电转化效率较高,其光电转化效率达到了13%,在染料太阳能电池研究领域中具有广泛的前景。本文通过改变给电子能力强的电子供体（Donor）和吸电子能力强的电子受体^[2]（Acceptor）来设计能带窄、光响应范围宽的新卟啉锌类的染料分子。运用密度泛函理论（DFT）和含时密度泛函理论（TDDFT）对染料和染料/TiO₂的紫外吸收光谱,HOMO、LUMO图、态密度、电子注入等方面进行光电性质的研究。希望为将来设计和合成染料敏化剂提供有价值的理论指导。更多还原

【Abstract】 Currently,the overall performance conversion efficiency of 13%was achieved by SM315 porphyrin dye in a cobalt electrolyte,suggesting a good prospect.The new porphyrin sensitizers were designed through replacing a series of electron donors and acceptors,to shrink the band gap and broaden UV-vis spectrum band.Density functional theory（DFT） and time dependent density functional theory（TDDFT） were employed to study the photovoltaic properties of dye and dye with the slab of periodic TiO₂ nanostructure.For instance,ultraviolet absorption wavelength,HOMO and LUMO distributions,state density,electron injection were calculated.We hope this paper can provide a valuable theoretical guidance for the design and synthesis of dye sensitizers in the future.更多还原