Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells.
Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells.
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DOI：
10.1021/jp201058v
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发表时间：
2011-03
期刊：
影响因子：
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通讯作者：
A. Monari;X. Assfeld;M. Beley;P. Gros
中科院分区：
文献类型：
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作者：
A. Monari;X. Assfeld;M. Beley;P. Gros
两个相关的，最近报道的，铈基配合物被用作敏化剂在Grätzel光伏电池的理论研究。紫外/维斯吸收光谱已计算内的含时密度泛函理论形式主义。得到的激发能与实验结果进行了比较，并根据电子密度分析了跃迁的性质。在一个较小的模型系统上对不同泛函对运动方程耦合团簇的性能进行了初步研究。
Two relevant, recently reported, ruthenium-based complexes to be used as sensitizers in Grätzel photovoltaic cells are theoretically studied. The UV/vis absorption spectra have been computed within the time-dependent density functional theory formalism. The obtained excitation energies are compared with the experimental results, and the nature of the transition is analyzed in terms of the electronic density. A preliminary study on the performance of different functionals against the equation of motion coupled cluster is performed on a smaller model system.