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Molecular modeling and photovoltaic applications of porphyrin-based dyes: A review
Journal of Saudi Chemical Society ( IF 5.8 ) Pub Date : 2020-01-21 , DOI: 10.1016/j.jscs.2020.01.005
M. Mogren Al Mogren , Noha M. Ahmed , Ahmed A. Hasanein

In this review, the introduction of solar cells is presented. Old and new generation solar cells are briefly described. Quantum dot solar cells (QDSCs), perovskite solar cells, and dye-sensitized solar cells (DSSCs) are concisely introduced. The sensitization mechanism in DSSCs is discussed in detail concerning the spectral and electron injection properties of different dyes. An analysis of the intramolecular charge transfer process in the excited dye molecule is also provided. The use of porphyrin-based dyes as sensitizers in DSSCs is then reviewed. The design, synthesis, and photovoltaic application of a wide variety of porphyrin-based dyes as well as porphyrin dyads are presented and discussed. Theoretical studies of the spectral and electronic properties of different porphyrin-based dyes using DFT and TD-DFT methods are described. The different possibilities for improving the light-to-electrical energy conversion performance are discussed, such as structural modifications through introducing push-pull moieties, which in turn tunes the HOMO-LUMO energy gap of the sensitizing dye used in the DSSC. Experimental, as well as theoretical calculations of adsorption energies of the sensitizing dyes, are crucial for predicting the relative performance and efficiency of the dyes.



中文翻译:

卟啉基染料的分子建模和光伏应用:综述

在这篇评论中,介绍了太阳能电池的介绍。简要描述了旧的和新一代的太阳能电池。简要介绍了量子点太阳能电池(QDSC),钙钛矿太阳能电池和染料敏化太阳能电池(DSSC)。详细讨论了DSSC中的敏化机理,涉及不同染料的光谱和电子注入特性。还提供了对激发的染料分子中分子内电荷转移过程的分析。然后综述了卟啉类染料在DSSC中作为敏化剂的用途。提出并讨论了各种基于卟啉的染料以及卟啉二染料的设计,合成和光伏应用。描述了使用DFT和TD-DFT方法对不同卟啉类染料的光谱和电子性质进行的理论研究。讨论了改善光能能量转换性能的各种可能性,例如通过引入推挽部分进行结构修改,从而推翻了DSSC中使用的敏化染料的HOMO-LUMO能隙。敏化染料的吸附能的实验和理论计算对于预测染料的相对性能和效率至关重要。

更新日期:2020-01-21
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