Molecular engineering of anchoring groups for designing efficient triazatruxene-based organic dye-sensitized solar cells†,New Journal of Chemistry

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Molecular engineering of anchoring groups for designing efficient triazatruxene-based organic dye-sensitized solar cells†
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2019-03-18 00:00:00 , DOI: 10.1039/c8nj05409f
Narendra Nath Ghosh _{1,

2,

3,

4} , Md. Habib _{1,

2,

3,

4} , Anup Pramanik _{1,

4,

5,

6} , Pranab Sarkar _{1,

4,

5,

6} , Sougata Pal _{1,

2,

3,

4}

Affiliation

Herein, we present a theoretical investigation of a series of metal-free organic dyes containing triazatruxene to explore the effect of designed anchoring groups on their photovoltaic properties and electron injection efficiencies for their potential applications in dye-sensitized solar cells (DSSCs). Density functional theory (DFT) and time-dependent DFT calculations are performed to provide a systematic analysis on the effect of different designed anchoring groups over the widely used anchor cyanoacrylic acid. A detailed assessment of the computational results indicates that the newly designed anchors are capable of producing decent quality light absorption spanning the entire visible range of the solar spectrum, enabling an improved light harvesting capacity and open circuit voltage compared to that of cyanoacrylic acid. More importantly, an ultrafast electron injection is observed from the dyes embedded onto the TiO₂ surface. The interfacial electron transfer (IET) dynamics indicate that heteroatom substitution in the anchors offers more efficient electron injection. These findings are important in the context of providing guidelines for device modeling of highly efficient DSSCs.

中文翻译：

锚固基团的分子工程学，用于设计高效的基于三氮杂卓烯的有机染料敏化太阳能电池†

本文中，我们对一系列含有三氮杂卓烯的无金属有机染料进行了理论研究，以探讨设计的锚定基团对其光伏性质和电子注入效率的影响，以供其在染料敏化太阳能电池（DSSC）中的潜在应用。进行密度泛函理论（DFT）和随时间变化的DFT计算，以系统分析不同设计的锚固基团对广泛使用的锚固氰基丙烯酸的影响。对计算结果的详细评估表明，新设计的锚能够在太阳光谱的整个可见范围内产生良好质量的光吸收，与氰基丙烯酸相比，能够提高光收集能力和开路电压。更重要的是，₂面。界面电子转移（IET）动力学表明，锚中的杂原子取代提供了更有效的电子注入。这些发现在为高效DSSC的设备建模提供指导的背景下非常重要。

更新日期：2019-03-18

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