当前位置：
X-MOL 学术
›
J. Phys. Chem. A
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
The Effect of Dyes with Different π-Linkers on the Overall Performance of P-DSSCs: Lessons from Theory
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-08-24 00:00:00 , DOI: 10.1021/acs.jpca.8b06876 Yu Gao 1 , Wei Guan 1 , Likai Yan 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-08-24 00:00:00 , DOI: 10.1021/acs.jpca.8b06876 Yu Gao 1 , Wei Guan 1 , Likai Yan 1
Affiliation
|
A series of Keggin-type polyoxometalate (POM)-based organic–inorganic complexes (systems 2–8) were designed with different π-linkers on the basis of the molybdate–pyrene hybrid (system 1). UV–vis spectra and charge transfer (CT) parameters of designed systems were systematically analyzed by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results indicate that the absorption spectra are red-shifted and the absorption intensities are enhanced with increasing number of phenylacetylene π-oligomers and introducing benzodifuranone between benzene and ethyne. However, the π-linkers near POMs are “dissolved” in the total system and the excitation occurs in a local region with increasing π-linkers. Systems 3 and 6 possess the maximum CT distance and CT charge among systems 1–5 and systems 6–8, respectively, resulting from the balance point between effectiveness of structures and delocalization. The absorption spectra of systems 6–8 obviously red-shift in comparison to systems 1–5. The present study is a further step toward the optimal absorption and CT properties.
中文翻译：
不同π-连接基染料对P-DSSCs整体性能的影响：理论教训
一系列Keggin型多金属氧酸盐（POM）的基础的有机-无机复合物（系统2 - 8）被设计与钼酸盐芘混合（系统的基础上的不同π-接头1）。通过密度泛函理论（DFT）和时变DFT（TD-DFT）系统分析了设计系统的UV-vis光谱和电荷转移（CT）参数。结果表明，随着苯乙炔π-低聚物数量的增加和在苯和乙炔之间引入苯并二呋喃酮，吸收光谱发生红移，吸收强度增强。但是，靠近POM的π接头在整个系统中“溶解”，并且随着π接头的增加，激发发生在局部区域。系统3和6具有系统中的最大距离CT和CT充电1 - 5和系统6 - 8，分别从结构和离域的有效性之间的平衡点得到的。的系统的吸收光谱6 - 8相比，系统明显红移1 - 5。本研究是朝着最佳吸收和CT性能迈出的又一步。
更新日期：2018-08-24
中文翻译：
不同π-连接基染料对P-DSSCs整体性能的影响：理论教训
一系列Keggin型多金属氧酸盐（POM）的基础的有机-无机复合物（系统2 - 8）被设计与钼酸盐芘混合（系统的基础上的不同π-接头1）。通过密度泛函理论（DFT）和时变DFT（TD-DFT）系统分析了设计系统的UV-vis光谱和电荷转移（CT）参数。结果表明，随着苯乙炔π-低聚物数量的增加和在苯和乙炔之间引入苯并二呋喃酮，吸收光谱发生红移，吸收强度增强。但是，靠近POM的π接头在整个系统中“溶解”，并且随着π接头的增加，激发发生在局部区域。系统3和6具有系统中的最大距离CT和CT充电1 - 5和系统6 - 8，分别从结构和离域的有效性之间的平衡点得到的。的系统的吸收光谱6 - 8相比，系统明显红移1 - 5。本研究是朝着最佳吸收和CT性能迈出的又一步。
京公网安备 11010802027423号