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首页> 外文期刊>RSC Advances >Electronic and optical properties of metalloporphyrins of zinc on TiO2 cluster in dye-sensitized solar-cells (DSSC). A quantum chemistry study
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Electronic and optical properties of metalloporphyrins of zinc on TiO2 cluster in dye-sensitized solar-cells (DSSC). A quantum chemistry study

机译：染料敏化太阳能电池中TiO 2 簇上锌的金属卟啉的电子和光学性质。量子化学研究

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Dye-sensitized solar-cell (DSSC) systems have been investigated by calculating light-absorption and electron-injection processes of the LD13 ([5,15-bis(2,6-(1,1-dimethylethyl)-phenyl)-10-4-dimethylaminophenylethynyl-20-4-carboxy phenylethynyl porphyrinato]zinc-(II)) and YD2-o-C8 ([5,15-bis(2,6-dioctoxyphenyl)-10-(bis(4-hexylphenyl)amino-20-4-carboxyphenylethynyl)porphyrinato]zinc-(II)) dyes adsorbed on a TiO2 cluster simulating the semiconductor. The binding energy of the dyes with the TiO2 clusters has been calculated at the density functional theory (DFT) level using the B3LYP and CAM-B3LYP functionals. The electronic excitation energies have been calculated at the time-dependent DFT (TDDFT) level for the dyes in the gas and solvent phase employing the B3LYP, CAM-B3LYP and BHLYP functionals. The calculated excitation energies have been compared to values obtained at the algebraic diagrammatic construction through second order (ADC(2)) level of theory. The TDDFT calculations with the B3LYP in tetrahydrofuran solvent with the dye and dye–TiO2 models yield excitation energies that agree well with the transitions in the experimental absorption spectra. Changes in the free energy for electron injection support the better performance of the dyes on the TiO2 clusters.
机译：通过计算LD13（[5,15-双（2,6-（1,1-二甲基乙基）-苯基）-10]的光吸收和电子注入过程，研究了染料敏化太阳能电池（DSSC）系统-4-二甲基氨基苯基乙炔基-20-4-羧基苯基乙炔基卟啉锌（（ II ））和YD2-o-C8（[5,15-bis（2,6-dioctoxyphenyl）-10-（吸附在TiO 2 簇上的双（4-己基苯基）氨基-20-4-羧基苯基乙炔基）卟啉锌[（small> II ））染料模拟半导体。使用B3LYP和CAM-B3LYP官能团，在密度泛函理论（DFT）级别上计算了染料与TiO 2 簇的结合能。使用B3LYP，CAM-B3LYP和BHLYP官能团，已计算出气相和溶剂相中染料的时间依赖性DFT（TDDFT）水平的电子激发能。通过二阶（ADC（2））理论水平，将计算出的激发能与在代数图解构造中获得的值进行了比较。染料和染料TiO 2 模型在四氢呋喃溶剂中使用B3LYP进行TDDFT计算得出的激发能与实验吸收光谱中的跃迁非常吻合。电子注入自由能的变化支持了TiO 2 团簇上染料的更好性能。

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