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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Insights on the Electronic Properties of Eosin Y,an Organic Dye for Photovoltaic Applications
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Theoretical Insights on the Electronic Properties of Eosin Y,an Organic Dye for Photovoltaic Applications

机译:光伏应用有机染料曙红Y的电子性质的理论见解

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摘要

A theoretical analysis,based on density functional theory,has been carried out on the electronic properties of eosin yellowish(2',4',5',7'-tetrabromofluorescein),a dye used for photovoltaic applications.In particular different oxidation states of the bare molecule as well as its complexes with a Zn dication have been considered,with the aim to gain some insights on its electro-and photochemical behavior.The calculations have been carried out both in the gas phase and in solution,this last modeled by a continuum model.Besides the agreement with the experimental data,our results allow for a better interpretation of the spectroscopic properties of this dye and their tuning by interaction with the solvent or metal atom in aqueous solution.
机译:基于密度泛函理论,对曙红微黄(2',4',5',7'-四溴荧光素)的电子性质进行了理论分析,该染料用于光伏应用。考虑了裸分子及其与锌指示剂的配合物,目的是对它的电化学和光化学行为有所了解。计算已在气相和溶液中进行,最后通过除了与实验数据相符外,我们的结果还可以更好地解释该染料的光谱性质,以及通过与水溶液中的溶剂或金属原子相互作用来调节染料的性质。

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