Pounraj P, Mohankumar V, Pandian M Senthil, Ramasamy P
SSN Research Centre, SSN College of Engineering, Chennai, Tamilnadu, 603 110, India.
J Mol Model. 2018 Nov 23;24(12):343. doi: 10.1007/s00894-018-3872-8.
The influence of different donor groups in quinoline based novel sensitizers for dye sensitized solar cell (DSSC) applications is analyzed by using density functional theory (DFT) and time dependent density functional theory (TD-DFT). Quinoline and donor functionalized quinoline based novel organic sensitizers have been designed with different π-spacers for DSSC applications. The ground state molecular structure of novel organic sensitizers is fully optimized by DFT calculation in both gas and chloroform phases. Electronic absorption characteristics are predicted by the TD-DFT calculation in both gas and chloroform phases. The polarizable continuum model is used for solvent phase optimization. The net electron transfer from the donor to acceptor is calculated from natural bond orbital (NBO) analysis. The injection energy and dye regeneration energy values are also calculated. Different donor groups are substituted in quinoline, and these substituted quinoline donors are used as the donor group. Cyanovinyl and thiophene groups act as π-spacers and cyanoacrylic acid acts as an acceptor. DFT and TD-DFT studies of the quinoline and donor functionalized quinoline sensitizers show that the coumarin based and N-hexyltetrahydroquinoline donors are more efficient for DSSC application.
利用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）分析了不同供体基团对用于染料敏化太阳能电池（DSSC）的喹啉基新型敏化剂的影响。设计了具有不同π-间隔基的喹啉和供体功能化喹啉基新型有机敏化剂用于DSSC。通过DFT计算在气相和氯仿相中对新型有机敏化剂的基态分子结构进行了完全优化。通过TD-DFT计算在气相和氯仿相中预测了电子吸收特性。采用极化连续介质模型进行溶剂相优化。通过自然键轨道（NBO）分析计算了从供体到受体的净电子转移。还计算了注入能量和染料再生能量值。在喹啉中取代不同的供体基团，并将这些取代的喹啉供体用作供体基团。氰基乙烯基和噻吩基团作为π-间隔基，氰基丙烯酸作为受体。对喹啉和供体功能化喹啉敏化剂的DFT和TD-DFT研究表明，香豆素基和N-己基四氢喹啉供体在DSSC应用中更有效。
