Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Chang Chun 130024, Jilin, People's Republic of China.
J Mol Model. 2013 Apr;19(4):1597-604. doi: 10.1007/s00894-012-1719-2. Epub 2012 Dec 29.
We report a DFT, TDDFT and DFTB investigation of the performance of two donor-π-acceptor (D-π-A)-type organic dyes bearing different electron-withdrawing groups (EWG) for dye-sensitized solar cells (DSSCs) to evaluate which EWG is better for an acrylic acid acceptor, i.e., Cyano (-CN) or o-nitrophenyl (o-NO2-Ph). A series of theoretical criteria applied successfully in our previous work to explain the different performance of organic dyes related to open-circuit photovoltage (Voc) and short-circuit current density (Jsc) were used to evaluate the performance of the dyes with just different EWG. Our calculated results reveal that dye 2 with o-NO2-Ph has a larger vertical dipole moment, more electrons transferred from the dye to the semiconductor and a lower degree of charge recombination, which could lead to larger Voc; while the larger driving force and comparable light harvesting efficiency could lead to higher J sc , highlighting the potential of o-NO2-Ph as an EWG in an acrylic acid acceptor.
我们报告了使用密度泛函理论（DFT）、含时密度泛函理论（TDDFT）和密度泛函理论 B3LYP（DFTB）对两种基于供体-π-受体（D-π-A）结构的有机染料进行的性能研究，这两种有机染料带有不同的吸电子基团（EWG），用于染料敏化太阳能电池（DSSC），以评估哪种 EWG 更适合丙烯酸酯受体，即氰基（-CN）或邻硝基苯基（o-NO2-Ph）。我们之前的工作中成功应用了一系列理论标准来解释与开路光电压（Voc）和短路电流密度（Jsc）相关的有机染料的不同性能，这些标准被用于评估仅具有不同 EWG 的染料的性能。我们的计算结果表明，带有邻硝基苯基（o-NO2-Ph）的染料 2 具有更大的垂直偶极矩、更多的电子从染料转移到半导体以及更低的电荷复合程度，这可能导致更大的 Voc；而更大的驱动力和相当的光捕获效率可能导致更高的 Jsc，突出了邻硝基苯基（o-NO2-Ph）作为丙烯酸酯受体中 EWG 的潜力。
