Abstract

This contribution reports on the photosensitizing competence of Sn(IV)tetrakis(4-pyridyl)porphyrins (SnTP) for potential applications in dye sensitized solar cell (DSSC). The photosensitization of SnTPs is accounted on the basis of different axial ligands (OH⁻, Cl⁻, and H₂O) and the pyridine protons. The qualitative information on the photovoltaic performance of the sensitizers is obtained at B3LYP/6-31+G(d) level of theory with LANL2DZ basis set for Sn atom through the calculation of parameters such as free energy change of electron injection (\(\Delta G^{\text{inject}}\)) and regeneration (\(\Delta G^{\text{reg}}\)), oxidation potentials, exciton binding energy, open-circuit voltage, light harvesting efficiency and quantum reactivity descriptors. The evaluation of solvent effects is carried out in Tetrahydrofuran (THF) and Dimethylformamide (DMF) solutions employing conductor-like polarizable continuum model (C-PCM). The overall results emphasize that the enhanced photo-sensing action can be achieved by the Sn complexes having OH⁻ and Cl⁻ ligands without pyridine protonation.

Graphic Abstract

Axial ligation and pyridine protonation significantly affect the electronic excitation properties of Sn complexes. The overall results recommend the application of [(OH⁻)Sn(OH⁻)TP] and [(Cl⁻)Sn(Cl⁻)TP] photosensitizers in dye sensitized solar cells.

中文翻译：

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Sn（IV）四（4-吡啶基）卟啉的染料敏化太阳能电池作用与轴向连接和吡啶质子化的关系

摘要

该贡献报告了Sn（IV）四（4-吡啶基）卟啉（SnTP）的光敏能力，可用于染料敏化太阳能电池（DSSC）。SnTPs的光敏是占不同轴向配体的基础上，（OH ^- ，氯^- ，和H ₂ O）和吡啶质子。通过计算诸如电子注入的自由能变化等参数，在B3LYP / 6-31 + G（d）的理论水平上获得了有关增敏剂光伏性能的定性信息，其中LANL2DZ基础设置了Sn原子。 Delta G ^ {\ text {inject}} \））和重新生成（\（\ Delta G ^ {\ text {reg}} \）），氧化势，激子结合能，开路电压，光收集效率和量子反应性描述符。溶剂效应的评估在四氢呋喃（THF）和二甲基甲酰胺（DMF）溶液中进行，采用导体样可极化连续体模型（C-PCM）。总的结果强调，增强光感测动作可以由具有OH Sn的络合物来实现^-和Cl ^-配体而不吡啶质子化。

图形摘要

轴向连接和吡啶质子化显着影响Sn配合物的电子激发性能。总的结果建议的应用[（OH ^- ）的Sn（OH ^-）TP]和[（CL ^- ）锡（CL ^-）TP]在光敏剂染料敏化太阳能电池。