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Modeling opto-electronic properties of a dye molecule in proximity of a semiconductor nanoparticle

机译：在半导体纳米粒子附近模拟染料分子的光电特性

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摘要

A general methodology is presented to model the opto-electronic properties of a dye molecule in the presence of a semiconductor nanoparticle (NP), a model system for the architecture of dye-sensitized solar cells. The method is applied to the L0 organic dye solvated with acetonitrile in the neighborhood of a TiO_2 NP. The total reaction potential due to the polarization of the solvent and the metal oxide is calculated by extending the polarizable continuum model integral equation formalism. The ground state energy is computed by using density functional theory (DFT) while the vertical electronic excitations are obtained by time-dependent DFT in a state-specific corrected linear response scheme. We calculate the excited state oxidation potential (ESOP) for the protonated and deprotonated forms of the L0 dye at different distances and configurations with respect to the NP surface. The stronger renormalizations of the ESOP values due to the presence of the TiO_2 nanostructure are found for the protonated dye, reaching a maximum of about -0.15 eV. The role of protonation effect is discussed in terms of the atomic L?wdin charges of the oxidized and reduced species. On the other hand, we observed a weak effect on the L0 optical excitation gap due to the polarization response of the NP.
机译：提出了一种通用方法，可在存在半导体纳米颗粒（NP）的情况下对染料分子的光电特性进行建模，该模型是用于染料敏化太阳能电池架构的模型系统。该方法适用于TiO_2 NP附近被乙腈溶剂化的L0有机染料。通过扩展可极化连续体模型积分方程形式，可以计算出由于溶剂和金属氧化物的极化而产生的总反应电位。在特定于状态的校正线性响应方案中，通过使用密度泛函理论（DFT）计算基态能量，而通过与时间相关的DFT获得垂直电子激励。我们计算出L0染料的质子化和去质子化形式在相对于NP表面的不同距离和构型下的激发态氧化势（ESOP）。对于质子化的染料，发现由于TiO_2纳米结构的存在，ESOP值的更强的重新归一化，达到最大值-0.15 eV。质子化作用的作用是根据被氧化和还原的物质的原子Lwwdin电荷来讨论的。另一方面，由于NP的偏振响应，我们观察到了对L0光激发间隙的弱影响。

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