Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study,International Journal of Quantum Chemistry

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Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-11-19 , DOI: 10.1002/qua.26108
Katherine Paredes‐Gil ₁ , Dayán Páez‐Hernández _{2,

3} , Ramiro Arratia‐Pérez _{2,

3} , Fernando Mendizábal _{3,

4}

Affiliation

Time‐dependent density functional theory (TD‐DFT)/periodic DFT calculations were performed to determine the role of pro‐aromatic organic D‐A‐π‐A type dyes (the NL1‐NL17 family) with Thieno[3,4‐b]pyrazine (Tpy) as A acceptor group into dye‐sensitized solar‐cells (DSSC). This work presents a discussion of the ground and excited states of these dyes along with the aromaticity analysis and the electron injection step using a dye@(TiO₂)₇₂ model. The results suggest that the pro‐aromatic behavior increases from the thiophene ring to the pyrazine when an acceptor π‐bridge such as phenyl is used. This strong pro‐aromaticity is also reflected in the electron injection step, studied using a 3x2 3 layer (TiO₂)₇₂ slab model. The resulting adsorption energies (ΔE_ads and ΔG_ads) and the electron injection (ΔG_inject) in the stablest coordination mode, Bid_CN_COOH, indicate that the redox reaction (Dye* ➔ Dye⁺ + e⁻) is stronger and more spon than the adsorption reaction (Dye⁺ + TiO₂ [+e⁻] ➔ Dye@TiO₂) in the electron injection. In this way, the highest efficiency of NL6 and NL12 is a consequence of the more significant pro‐aromatic characteristics and the more spontaneous redox process. Finally, these NL dyes are promising in the molecular engineering of D‐A‐π‐A metal‐free types dyes.

中文翻译：

深入研究以噻吩并[3,4- [b]吡嗪为染料敏化太阳能电池中的一个受体基团的D-A-π-A型亲芳香族有机染料。TD-DFT /定期DFT研究

进行了随时间变化的密度泛函理论（TD-DFT）/定期DFT计算，以确定具有Thieno [3,4-b]的亲芳香族有机D- A - π - A型染料（NL1-NL17家族）的作用。 ]吡嗪（Tpy）作为染料敏化太阳能电池（DSSC）中的一个受体基团。这项工作提出了对这些染料的基态和激发态的讨论，以及使用染料@（TiO ₂）₇₂模型进行的芳香性分析和电子注入步骤。结果表明，从噻吩环的亲芳香族行为增加到吡嗪当受体π -使用诸如苯基之类的桥。使用3x2 3层（TiO ₂）₇₂平板模型研究的电子注入步骤也反映出这种强的芳香性。将得到的吸附能（Δ Ë_广告和Δ ģ_广告）和电子注入（Δ ģ_注入）中最稳定的配位模式，Bid_CN_COOH，表明氧化还原反应（染料*➔染料⁺ + E ^-）是更强大和更SPON比吸附反应（色素⁺ +的TiO ₂ [+ E ^- ]➔染料@的TiO ₂）中的电子注入。这样，NL6和NL12的最高效率是更重要的亲芳香性特征和更自然的氧化还原过程的结果。最后，这些NL染料在D‐ A ‐ π ‐ A无金属型染料的分子工程中很有希望。

更新日期：2020-01-23

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