Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
Phys Chem Chem Phys. 2011 Feb 28;13(8):3534-46. doi: 10.1039/c0cp01491e. Epub 2010 Dec 20.
The frontier electronic structures of a series of organic dye molecules containing a triphenylamine moiety, a thiophene moiety and a cyanoacrylic acid moiety have been investigated by photoelectron spectroscopy (PES), X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES) and resonant photoelectron spectroscopy (RPES). The experimental results were compared to electronic structure calculations on the molecules, which are used to confirm and enrich the assignment of the spectra. The approach allows us to experimentally measure and interpret the basic valence energy level structure in the dye, including the highest occupied energy level and how it depends on the interaction between the different units. Based on N 1s X-ray absorption and emission spectra we also obtain insight into the structure of the excited states, the molecular orbital composition and dynamics. Together the results provide an experimentally determined energy level map useful in the design of these types of materials. Included are also results indicating femtosecond charge redistribution at the dye/TiO(2) interface.
通过光电发射光谱（PES）、X 射线吸收光谱（XAS）、X 射线发射光谱（XES）和共振光电发射光谱（RPES）研究了一系列含三苯胺部分、噻吩部分和氰基丙烯酸酯部分的有机染料分子的前沿电子结构。实验结果与分子的电子结构计算进行了比较，这些计算用于确认和丰富光谱的归属。该方法使我们能够实验测量和解释染料中的基本价电子能级结构，包括最高占据能级以及它如何取决于不同单元之间的相互作用。基于 N 1s X 射线吸收和发射光谱，我们还深入了解了激发态的结构、分子轨道组成和动力学。这些结果共同提供了一个有用的实验确定的能级图，可用于设计这类材料。还包括表明染料/TiO(2)界面上飞秒电荷重新分布的结果。
