DFT and TD-DFT Study on Azobenzene-Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye-Sensitized TiO2 Catalyst and Dye-Sensitized Solar Cell Applications,ChemistrySelect

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DFT and TD-DFT Study on Azobenzene-Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye-Sensitized TiO2 Catalyst and Dye-Sensitized Solar Cell Applications
ChemistrySelect ( IF 1.9 ) Pub Date : 2021-06-29 , DOI: 10.1002/slct.202101495
Tatsuya Takeshita ₁

Affiliation

Herein, density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of 4-[(4-methoxyphenyl)diazenyl]naphthalen-1-amine (MPDNA) covalently attached to a silane coupling agent (SCA) (namely, 4-(triethoxysilyl)butane-1,2-epoxide (OTES)) with a terminal oxirane group (MPDNA-OTES) were performed to determine the influence of SCAs on the geometry of photosensitizing dyes with multiple photoisomers or conformers. CH−O interaction between the hydroxyl group, which was formed by an epoxy ring-opening reaction between MPDNA and OTES, and the 1-naphthylamine moiety resulted in two conformers of MPDNA-OTES. The dominant trans-isomer conformation of MPDNA-OTES indicates a high driving force of electron injection (−1.61 eV) and significantly contributes to the photocurrent in dye-sensitized TiO₂ catalysts and dye-sensitized solar cells. It is concluded that by combining OTES and a photosensitizing dye containing a 1-naphthylamine moiety, the CH−O interaction can be utilized to regulate the geometry of the dye to realize characteristics favorable for electron injection into the conduction band of TiO₂.

中文翻译：

偶氮苯基染料共价连接到硅烷偶联剂上的 DFT 和 TD-DFT 研究：走向染料敏化 TiO2 催化剂和染料敏化太阳能电池应用

在此，密度泛函理论 (DFT) 和时间相关 DFT (TD-DFT) 研究了 4-[(4-甲氧基苯基)二氮烯基]萘-1-胺 (MPDNA) 共价连接到硅烷偶联剂 (SCA)（即, 4-(triethoxysilyl)butane-1,2-epoxide (OTES)) 与末端环氧乙烷基团 (MPDNA-OTES) 进行以确定 SCA 对具有多种光异构体或构象异构体的光敏染料几何形状的影响。通过 MPDNA 和 OTES 之间的环氧开环反应形成的羟基与 1-萘胺部分之间的 CH-O 相互作用导致 MPDNA-OTES 的两个构象异构体。MPDNA-OTES的主要反式异构体构象表明电子注入的高驱动力 (-1.61 eV) 并显着有助于染料敏化 TiO _{2 中}的光电流催化剂和染料敏化太阳能电池。得出的结论是，通过将 OTES 与含有 1-萘胺部分的光敏染料结合，可以利用 CH-O 相互作用来调节染料的几何形状，从而实现有利于电子注入 TiO ₂导带的特性。

更新日期：2021-06-29

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