College of Science, Northeast Forestry University, Harbin 150040, Heilongjiang, China.
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing, 100083, China.
Sci Rep. 2017 Mar 28;7:45688. doi: 10.1038/srep45688.
Three benzimidazole-based organic dyes, possessing the same triphenylamine donors and cyanoacrylic acid acceptors with the bithiophene π-bridges combined in different nuclear positions of benzimidazole, were investigated in the utility of dye-sensitizer solar cells. The structure, molecular orbital and energy, absorption spectra and some important parameters (such as light harvesting efficiency (LHE), electron injection driving force, the electron injection time, chemical reactivity parameters, vertical dipole moment as well as interaction models of dye-I) were obtained according to Newns-Anderson model and DFT calculation. The process and strength of charge transfer and separation were visualized with charge different density and index of spatial extent (S, D and Δq). Current work paid attention to the new T-shaped dyes to reveal the relation between the structure and photoelectric performance. Furthermore, nine dyes (substitution of alkyl chains and π-bridges) have been designed and characterized to screen promising sensitizer candidates with excellent photo-electronic properties.
三种苯并咪唑基有机染料，具有相同的三苯胺供体和氰基丙烯酸受体，与苯并咪唑的不同核位置结合的联噻吩π-桥，在染料敏化太阳能电池的应用中进行了研究。根据 Newns-Anderson 模型和 DFT 计算，得到了结构、分子轨道和能量、吸收光谱以及一些重要参数（如光捕获效率（LHE）、电子注入驱动力、电子注入时间、化学反应性参数、垂直偶极矩以及染料-I 的相互作用模型）。通过电荷差分密度和空间扩展指数（S、D 和Δq）可视化电荷转移和分离的过程和强度。目前的工作关注于新型 T 形染料，以揭示结构与光电性能之间的关系。此外，设计和表征了 9 种染料（取代烷基链和π-桥），以筛选具有优异光电性能的有前途的敏化剂候选物。
