【作者】 李重杲； 李敏杰； 寇莉； 傅妍； 陆文聪；

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

【机构】 上海大学理学院化学系；

【摘要】 1991年,Gr（a|¨）itzel等提出了一种新型的染料敏化太阳能电池,与传统的硅系太阳能电池相比,具有价格低廉且转换效率高等一系列优点^[1]。为了提高染料敏化剂太阳能电池的光电转化效率,我们设计了一系列辅助受体,应用于D-A-π-A型染料分子^[2],结合密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）对其进行理论计算,从前线轨道分布、电子能级、紫外可见电子吸收光谱,电子注入,垂直偶极矩等方面探讨染料分子中辅助受体结构与染料性能之间的关系。通过以上分析,对辅助受体进行筛选,进一步设计新型的染料分子,使用同样的计算方法对其光电性质进行了研究发现,新设计的分子性能得到改善,尤其是吸收波谱得到拓宽。结果表明:苯并噻二唑系列衍生物有望成为一个理想的辅助受体的候选基团,并且染料的效率可以通过对辅助受体修饰而进一步提高。更多还原

【Abstract】 The dye-sensitized solar cells were first proposed in 1991 by Gratzel and co-workers,as a potential alternative to traditional silicon-based photovoltaic cells due to their high efficiencies and low costs^[1].The properties of novel organic D-A-π-A dyes^[2],including electronic structure,optical properties,electron injection,and dipole moment,have been investigated by DFT and TD-DFT approaches to shed light on how the auxiliary acceptor influence the performances of the dyes.Results show that the efficiency of dyes can be further improved by tuning the auxiliary acceptor,and benzobis-X-diazoles are promising functional groups for D-A-π-A dyes.Based on this screening,a series of novel metal-free sensitizers have been designed.Results reveal that the newly designed molecules were promising candidates to display greater improvement of the optical-electronic performance.更多还原