Resonance State Method for Electron Injection in Dye Sensitized Solar Cells,Journal of Chemical Theory and Computation

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Resonance State Method for Electron Injection in Dye Sensitized Solar Cells
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-09-04 00:00:00 , DOI: 10.1021/acs.jctc.8b00364
David Sulzer ₁ , Koji Yasuda _{2,

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Affiliation

Herein, the ab initio method is applied to examine metastable molecular excited states on a solid surface using resonance state theory and Green’s function. A formula for the complex energy correction that determines the decay rate is presented; the configuration interaction effect together with major molecule—surface interactions are considered in more detail as compared to previous studies. Furthermore, the lifetimes of the excited states of Ru–terpyridine dyes adsorbed on an anatase surface are calculated, and the effects of the molecular structure and adsorption mode on the electron injection rate are studied. Also, the adsorption structures and relative stabilities of a series of Ru–terpyridine dyes—including the black dye—are reported. An implicit solvation model is necessary to reliably calculate the alignment between the photoabsorption spectrum and the conduction band density of states, governing the injection rate. Finally, some of the factors that limit the injection ability of dyes are discussed.

中文翻译：

染料敏化太阳能电池中电子注入的共振态方法

在此，从头算方法被用于利用共振状态理论和格林函数来检查固体表面上的亚稳态分子激发态。给出了确定衰变速率的复杂能量校正公式；与以前的研究相比，更详细地考虑了构型相互作用效应以及主要分子-表面相互作用。此外，计算了锐钛矿型表面上Ru-吡啶吡啶染料的激发态的寿命，并研究了分子结构和吸附方式对电子注入速率的影响。此外，还报道了包括黑色染料在内的一系列钌-吡啶吡啶染料的吸附结构和相对稳定性。隐式溶剂化模型对于可靠地计算光吸收光谱和状态的导带密度之间的对准关系（控制注入速率）是必不可少的。最后，讨论了限制染料注入能力的一些因素。

更新日期：2018-09-04

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