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The influence of a dye–TiO2 interface on DSSC performance: a theoretical exploration with a ruthenium dye

机译：染料-TIO2界面对DSSC性能的影响：钌染料的理论探索

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Density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches were applied to explore the influence of a dye–TiO _(2) interface on DSSC performance by taking a heteroleptic Ru( II ) dye as an example. Our analysis was based on the interpretation of the dye–TiO _(2) geometry, electronic structure, and light harvesting and utilization. The results indicate that an alkaline electrolyte is necessary if the solar cell was fabricated with an Ru dye coordinated to 2,5-bis( N -pyrazolyl)pyridine and bipyridine ligands. The higher average thermodynamic driving force of the a @(TiO _(2) ) _(5) (OH) structure ensures a better electron injection ability. Proper modification of the acceptor ligand (4-carboxyl-pyridine fragment) not only expands the absorption coverage, but also improves the ability to capture more photons within effective absorption bands. Despite the absorption coverage being further expanded within the c @(TiO _(2) ) _(5) (OH) geometry, the relatively weaker molar absorption coefficient reduces the light harvesting capability. The extra absorption bands in the lower energy region indicate more photons will be captured in the b @(TiO _(2) ) _(5) (OH) structure, therefore leading to a higher short-circuit current density. Our results elucidate the effect of the dye–TiO _(2) interface on DSSC performance and supply a promising way to estimate and screen possible candidates for DSSC application.
机译：应用密度函数理论（DFT）和时间依赖性DFT（TD-DFT）方法来探讨染料-TIO _（2）界面对DSSC性能的影响，作为实施例。我们的分析基于染料-TIO _（2）几何，电子结构和光采火和利用的解释。结果表明，如果使用Ru染料与2,5-双（N-双吡唑基）吡啶和Bi0赖丁配体一起制造太阳能电池，则需要碱性电解质。 A @（TiO_（2））_（5）（OH）结构的较高平均热力驱动力确保了更好的电子注入能力。适当的修饰受体配体（4-羧基 - 吡啶片段）不仅扩大吸收覆盖率，而且还提高了捕获有效吸收带内更多光子的能力。尽管在C @（TiO _（2））_（5）（OH）几何形状中进一步扩展了吸收覆盖率，但摩尔吸收系数的相对较弱的摩尔吸收系数降低了光收割能力。下方能量区域中的额外吸收带表示在B @（TiO _（2））_（OH）结构中捕获更多的光子，因此导致较高的短路电流密度。我们的研究结果阐明了DYE-TIO _（2）界面对DSSC性能的影响，并为DSSC应用提供了有希望的估算和筛选候选者。

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