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首頁> 外文期刊>The Journal of Chemical Physics >Modeling opto-electronic properties of a dye molecule in proximity of a semiconductor nanoparticle
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Modeling opto-electronic properties of a dye molecule in proximity of a semiconductor nanoparticle

機(jī)譯：在半導(dǎo)體納米粒子附近模擬染料分子的光電特性

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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.
機(jī)譯：提出了一種通用方法，可在存在半導(dǎo)體納米顆粒（NP）的情況下對(duì)染料分子的光電特性進(jìn)行建模，該模型是用于染料敏化太陽能電池架構(gòu)的模型系統(tǒng)。該方法適用于TiO_2 NP附近被乙腈溶劑化的L0有機(jī)染料。通過擴(kuò)展可極化連續(xù)體模型積分方程形式，可以計(jì)算出由于溶劑和金屬氧化物的極化而產(chǎn)生的總反應(yīng)電位。在特定于狀態(tài)的校正線性響應(yīng)方案中，通過使用密度泛函理論（DFT）計(jì)算基態(tài)能量，而通過與時(shí)間相關(guān)的DFT獲得垂直電子激勵(lì)。我們計(jì)算出L0染料的質(zhì)子化和去質(zhì)子化形式在相對(duì)于NP表面的不同距離和構(gòu)型下的激發(fā)態(tài)氧化勢(shì)（ESOP）。對(duì)于質(zhì)子化的染料，發(fā)現(xiàn)由于TiO_2納米結(jié)構(gòu)的存在，ESOP值的更強(qiáng)的重新歸一化，達(dá)到最大值-0.15 eV。質(zhì)子化作用的作用是根據(jù)被氧化和還原的物質(zhì)的原子Lwwdin電荷來討論的。另一方面，由于NP的偏振響應(yīng)，我們觀察到了對(duì)L0光激發(fā)間隙的弱影響。

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