染料敏化太阳能电池宽带隙半导体团簇结构与光学性质的DFT计算

C. Oprea, P. Panait, Reda M. Abdelaal, Mihai A. Cîrţu
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引用次数: 2

摘要

我们报告了二氧化钛簇的计算研究结果,以了解它们的结构和光学性质,以及有机染料到这种簇的结合和电荷转移。我们执行密度泛函理论计算几种香豆素和低聚亚甲基花青素染料以及由染料结合到TiO2簇组成的复杂系统。我们给出了染料单独吸附在团簇上的电子结构,并讨论了其与太阳光谱的匹配性。我们展示了关键分子轨道的能级图和电子密度,并分析了从染料到氧化物的电子转移。
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DFT Calculations of Structure and Optical Properties in Wide Band-Gap Semiconductor Clusters for Dye-Sensitized Solar Cells
We report results of a computational study of TiO2 clusters to understand their structure and optical properties as well as the binding and charge transfer from organic dyes to such clusters. We perform density functional theory calculations of several coumarin-based and oligomethine cyanine-based dyes as well as complex systems consisting of the dye bound to a TiO2 cluster. We provide the electronic structure of the dyes alone and adsorbed to the cluster, and discuss the matching with the solar spectrum. We display the energy level diagrams and the electron density of the key molecular orbitals and analyze the electron transfer from the dye to the oxide.
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