新型高效双供体型有机染料的设计及理论研究  

Design and Theoretical Study of New Type of High Efficiency Dual Donors Type Organic Dyes

作　　者：邵迪 唐炼[2] 邵长金[2] SHAO Di;TANG Lian;SHAO Chang-Jin(State Key Laboratory of Heavy Oil Processing,China University of Petroleum,Beijing 102249,China;College of Science,China University of Petroleum,Beijing 102249,China)

机构地区：[1]中国石油大学(北京)重质油国家重点实验室,北京102249 [2]中国石油大学(北京)理学院,北京102249

出　　处：《红外》2018年第3期36-43,共8页Infrared

摘　　要：在实验合成染料WD8的基础上,设计了一系列新型双供体结构的染料ME301-ME306;并利用密度泛函理论(Density Functional Theory,DFT)和含时密度泛函理论(Time-dependent Density Functional Theory,TDDFT)进一步研究了其物理和电子性质,包括几何结构、IR光谱、吸收光谱和光捕获效率((Light Harvesting Efficiency,LHE)。结果显示,染料ME302中的供体芴基团是更有前途的官能团,特别是染料ME306与染料WD8相比,不仅具有较高的摩尔消光系数以及红移了50nm,而且覆盖整个可见光范围,具有较宽的吸收光谱。另外,染料ME306能够将电子有效地注入到TiO2导带中。这种新型双供体结构染料的设计可以为高效染料敏化太阳能电池的研究提供新的策略和指导。On the basis of the experimentally synthesized WD8 dye,a series of new metal-free dual donor type ME301-ME306 dyes were designed.Both Density Functional Theory(DFT)and Time-dependent Density Functional Theory(TDDFT)were used to further investigate their physical and electronic properties including their molecular structures,IR spectra,energy levels and Light Harvesting Efficiency(LHE).The results showed that the double fluorene donors in ME302 were more promising functional groups.In particular,compared with WD8 dye,ME306 not only had its higher molar extinction coefficient and 50 nm red shift,but also covered the entire visible light range and had a broader absorption spectrum.In addition,ME306 could inject electrons into the TiO 2 electrode successfully.The design of this double donor dye could provide new strategies and guidance for the research on high efficiency dye-sensitized cells.

关 键 词：双电子供体 DFT/TDDFT 芴基团 IR光谱 染料敏化太阳能电池 

分 类 号：TM914.4[电气工程—电力电子与电力传动]