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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study
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The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study

机译：供体基团的刚性化对染料敏化太阳能电池中基于芳胺的无金属染料的电子和光学性质的影响：计算研究

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One of the most significant aspects in the development of dye-sensitized solar cells is the exploration and design of high-efficiency and low-cost dyes. This paper reports the theoretical design of various triphenylamine analogues, wherein the central nitrogen moiety establishes an sp(2)-hybridization, which endows a significant participation in the charge-transfer properties. Density functional theory (DFT) and time-dependent DFT methodologies were utilized to investigate the geometry, electronic structure, photochemical properties, and electrochemical properties of these dyes. Different exchange-correlation functionals were initially evaluated to establish a proper methodology for calculating the excited-state energy of the reference dye, known as DIA3. Consequently, TD-LC-omega PBE with a damping parameter of 0.175 Bohr(-1) best correlates with the experimental value. Four new dyes, namely, Dhk1, Dhk2, Dhk3, and Dhk4, were designed by modifying the rigidity of the donor moiety. According to the results, altering the type and position of binding in the donor group leads to distinct planarity of the dyes, which significantly affects their properties. The designed Dhk4 dye showed more red-shifted and broadened absorption spectra owing to the enhanced coplanarity between its donor and pi-bridge moiety, which brings an advantage for its potential use as sensitizer for photovoltaic applications.
机译：染料敏化太阳能电池开发中最重要的方面之一是高效和低成本染料的探索和设计。本文报道了各种三苯胺类似物的理论设计，其中中央氮部分建立了sp（2）-杂化作用，赋予了电荷转移特性很大的参与性。密度泛函理论（DFT）和随时间变化的DFT方法被用来研究这些染料的几何形状，电子结构，光化学性质和电化学性质。最初对不同的交换相关功能进行了评估，以建立用于计算参考染料DIA3的激发态能量的适当方法。因此，阻尼参数为0.175 Bohr（-1）的TD-LC-omega PBE与实验值最佳相关。通过改变供体部分的刚性，设计了四种新染料，即Dhk1，Dhk2，Dhk3和Dhk4。根据结果​​，改变供体基团中结合的类型和位置会导致染料具有不同的平面性，从而显着影响其性能。设计的Dhk4染料由于其供体和pi桥部分之间的共面性增强而显示出更多的红移和更宽的吸收光谱，这为其潜在用途提供了优势，可用于光伏应用。

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