Новые органические материалы для солнечных батареек
Up-to-date organic photovoltaic cells are composed of organic thin films and their application requires a clear understanding of the peculiar physics driving the electronic behavior. In artificial photosynthetic models such as Gratzel cell porphyrins in combination with fullerenes are among the most frequently employed building blocks as electron donors and sensitizes as well as of their electron affinity nature (p- type for porphyrins and n-type for fullerenes). Particularly interesting is the D/A dye formed by free-base (metallo)porphyrines directly attached to fullerenes. The atomic structure of the adsorbed molecules and their arrangement are responsible for the physical and chemical properties of the organic film.
The atomic structure models of Zn-porphyrin/C70 multilayer for solar cells were examined. The local atomic structure of the Zn-porphyrin/C70 complex was refined with the use of previously published results . Since near-edge spectral region (XANES) is sensitive to the three-dimensional atomic geometry, the theoretical analysis of the experimental XANES was performed on the basis of finite difference method (FDMnes 2008 program code). Some electronic properties of the complex were obtained from the DFT calculations performed by means of Amsterdam Density Functional program package.
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