Journal of the Iranian Chemical Society ( IF 2.2 ) Pub Date : 2021-01-03 , DOI: 10.1007/s13738-020-02129-0 Pavithra Jayachandran , Abiram Angamuthu , Praveena Gopalan
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:
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。