吸电子基对染料光电性质的影响效应研究报告

摘要

To design a potential high-efficiency dye, the deeper understanding of the nature of anchoring groups is of significance. Using density functional theory (DFT) and time-dependent DFT (TD-DFT), we have investigated two sets of dyes (CN11s and CN12s) with various anchoring groups, such as biscarbodithiolic acid, sulfonic acid, phosphonic acid, hydroxamic acid, and carboxylic acid. Our calculations indicate that the biscarbodithiolic acid-based dyes show the better absorption behavior in the visible-lightear-infrared range, and the longer lifetime of the first excited state. When phosphonic acid is used as the acceptor, dye molecules exhibit worse absorption properties and the faster decay of the first excited state.%为加深理解锚定基团性质对设计高效染料分子具有重要的意义，该研究利用密度泛函（DFT）和含时密度泛函理论（TD-DFT），研究了具有不同锚定基团的两个系列的染料分子（CN11s和CN12s）。这些锚定基团分别为二硫羧基（-CSSH），磺酸基（-SO3H），磷酸基（-PO3H2），异肟羟基（-CONHOH），和羧基（-COOH）。计算结果表明以-CSSH为锚定基的染料分子光吸收性能较好且第一激发态寿命延长。而以-PO3H2为锚定基的染料分子光电性质较差且第一激发态衰减较快。