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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Assessment of New Expanded Porpholactones as UVNis/NIR Chromophores for Dye-Sensitized Solar Cell Applications
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Assessment of New Expanded Porpholactones as UVNis/NIR Chromophores for Dye-Sensitized Solar Cell Applications

机译：用于染料敏化太阳能电池应用的UVNIS / NIR发色团的新扩展卟啉酮评估

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摘要

Expanded porphyrins arise as an alternative for potential application as chromophores in dye-sensitized solar cells. (DSSCs). The modification of the core of these compounds provides remarkable changes in the photoelectronic behavior. In the present article, the improvement of its properties for a potential application as UV/vis/NIR chromophores in DSSCs has been studied, when an oxazolone moiety has replaced an imine ring in analogy to the porpholactones first synthesized by Crossley et al. (J. Chem. Soc., Chem. Commun. 1984, 920-922). These expanded porpholactones present a noticeable red shift as well as an increase in the intensity of the Q-bands regarding the parent compounds. The photophysical properties of Sapphyrin have been explored through DFT calculations and vibrationally resolved absorption spectra simulations. Energetic parameters showed favorable electron injection from the chromophore to the TiO2 semiconductor. In addition, aromaticity was analyzed and rationalized using magnetic and delocalization criteria. Results showed qualitatively similar trends between aromaticity descriptors and Q bands giving a great opportunity to the use this property in the rational design of chromophores. Finally, the nonequilibrium Green's function formalism shows the ability of expanded porpholactones in electron transport.
机译：作为染料敏化太阳能电池中的生色团，膨胀卟啉是一种潜在的应用替代品。（DSSC）。对这些化合物的核心进行修饰，可使光电子行为发生显著变化。本文研究了当恶唑酮部分取代亚胺环，类似于Crossley等人首次合成的卟啉内酯（J.Chem.Soc.，Chem.Common.1984，920-922）时，其作为DSSC中UV/vis/NIR生色团的潜在应用的性质的改善。这些扩张的卟啉内酯呈现出明显的红移，并且母体化合物的Q-带强度增加。通过DFT计算和振动分辨吸收光谱模拟研究了蓝宝石的光物理性质。能量参数表明，从发色团到TiO2半导体的电子注入是有利的。此外，使用磁性和离域性标准对芳香性进行了分析和合理化。结果表明，芳香性描述符和Q带在质量上具有相似的趋势，这为在发色团的合理设计中使用这一特性提供了很大的机会。最后，非平衡格林函数形式表明了扩张的孔内酯在电子传输中的能力。

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