Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for dye-sensitized solar cells†,New Journal of Chemistry

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Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for dye-sensitized solar cells†
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2018-11-23 00:00:00 , DOI: 10.1039/c8nj04360d
Miao Xie _{1,

2,

3} , Li Hao _{3,

4,

5,

6} , Ran Jia _{7,

8,

9,

10} , Jinjian Wang _{1,

2,

3} , Fu-Quan Bai _{3,

11,

12,

13}

Affiliation

It is very important to reveal the influence of different electric field directions on dye sensitizers. Thus, in this study, we investigated the electronic structures and optical properties of six designed aryl amine organic dye models under different electric fields using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Moreover, the electronic structures and optical properties of these studied dyes with different electric field in tetrahydrofuran (THF) were also calculated. The key parameters of the short-circuit current density (J_sc), including light harvesting efficiency (LHE) and intra-molecular charge transfer (ICT), are discussed in detail. With dye T adsorbed on the anatase(101) surface, the periodic models with the exposed anatase(101) surface were employed to investigate the geometrical and electronic injection process. We expect that the present study will establish the relationship between the electric field and efficiency and provide a better understanding of the operation mechanism of DSSCs in detail.

中文翻译：

电场方向对染料敏化太阳能电池芳胺有机染料光伏性能影响的理论研究†

揭示不同电场方向对染料敏化剂的影响非常重要。因此，在这项研究中，我们使用密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）研究了六个设计的芳基胺有机染料在不同电场下的电子结构和光学性质。此外，还计算了这些研究的染料在四氢呋喃（THF）中具有不同电场的电子结构和光学性质。短路电流密度的关键参数（J _sc），包括光收集效率（LHE）和分子内电荷转移（ICT），进行了详细讨论。通过将染料T吸附在锐钛矿（101）表面上，采用具有暴露的锐钛矿（101）表面的周期性模型来研究几何和电子注入过程。我们希望，本研究将建立电场与效率之间的关系，并详细了解DSSC的运行机理。

更新日期：2018-11-23

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