额外电子受体功能化的C216基敏化剂光伏性能理论研究  

Theoretical investigation on photovoltaic performances for C216-based sensitizers functionalized with auxiliary electron acceptors

作　　者：周宁 段克立 杨妍慧 鱼娅琳 张毅辰 赵蔡斌[1] ZHOU Ning;DUAN Ke-li;YANG Yan-hui;YU Ya-lin;ZHANG Yi-chen;ZHAO Cai-bin(School of Chemical and Environment Science,Shaanxi University of Technology,Hanzhong 723000,China)

机构地区：[1]陕西理工大学化学与环境科学学院,陕西汉中723000

出　　处：《分子科学学报》2023年第3期275-282,共8页Journal of Molecular Science

基　　金：2021年陕西省大学生创新创业训练计划项目(S202110720050)。

摘　　要：通过向C216染料中插入额外电子受体的分子设计策略,设计了5个具有D-A-π-A结构的新染料,利用密度泛函理论计算和Marcus电荷传输模型研究了其结构、电子、光学及光伏性质.结果表明,插入额外电子受体可以稳定LUMO能级、缩小HOMO-LUMO能隙及显著红移染料的光吸收峰.基于对电子注入/复合速率和效率的估算,预测C216染料在标准光辐射下(100mW·cm^(-2))的光电转换效率(PCE)约为7.85%,与实验测量值7.70%非常接近,证明本文所用计算方案是可靠的.采用同一方案,预测所设计染料A4/A5的PCE值高达14.29%/15.47%,约为C216的1.82/1.97倍,说明染料A4和A5是潜在的高性能染料候选物,值得进一步实验研究.Dye sensitized solar cells(DSSCs),as one of the promising third generation photovoltaic technologies,has attracted a great deal of research attention in last three decades due to its ease of fabrication,tunable optical properties,low cost,and so on.To develop efficient dye sensitizers,in this paper five novel sensitizer molecules with the D-A-π-A structure were designed by inserting different auxiliary electron acceptors into the C216 dye,and their geometries,electronic,optical properties,and photovoltaic performances were estimated using density functional theory calculations coupled with the Marcus charge transfer model.Results revealed that the insertion of auxiliary electron acceptor can stabilize the LUMO,narrow the LUMO-HOMO gap,and significantly red shift the light absorption peak.Based on estimating the rate and efficiency in electron injection/recombination process,the power conversion efficiency(PCE)of C216 dye was predicted to be about 7.85% under the standard solar radiation(100mW·cm^(-2)),in good line with its measured value of 7.70%,suggesting that our scheme is reliable.With the same scheme,the predicted PCE value for the dye A4/A5 is as high as 14.29%/15.47%,which is about 1.82/1.97times larger than that of C216 dye,illuminating that the dye A4 and A5 designed in this work are likely to be potential candidates as high-performable dye sensitizers,and worthy of further experimental study.

关 键 词：染料敏化剂 光伏性质 密度泛函理论(DFT) C216 

分 类 号：O641[理学—物理化学]