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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Aromaticity-Photovoltaic Property Relationship of Triphenylamine-Based D-pi-A Dyes: Leads from DFT Calculations
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Aromaticity-Photovoltaic Property Relationship of Triphenylamine-Based D-pi-A Dyes: Leads from DFT Calculations

机译：三苯胺基D-PI-A染料的芳香性 - 光伏性能关系：来自DFT计算的铅

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摘要

D-pi-A-based dyes find a wide range of applications in molecular electronics and photovoltaics in general and dye-sensitized solar cells (DSSC) in particular. We speculated whether there exists a relationship between the degree of aromaticity of the pi-spacers used in the D-pi-A type dyes and their structural, electronic, energetic, photophysical, and intramolecular charge transfer properties. Triphenylamine (TPA) and cyanoacrylic acid (CAA) have been chosen as the donor and acceptor, respectively. In order to carry out the investigation systematically the pi-spacers have been logically chosen based on their experimental resonance energies, which follows the order, furan < pyrrole < thiophene < pyridine < benzene. All the properties have been discussed based on the degree of aromaticity of the pi-spacers. Geometric properties such as dihedral angles and bond lengths have been discussed extensively. Energy levels of the frontier molecular orbitals, electrochemical properties, namely, ground and excited state oxidation potentials (GSOP/ESOP), and change in Gibbs free energy for electron injection and regeneration (Delta G(ing)/Delta G(reg)) have also been evaluated. Photophysical properties like wavelength of maximum absorption (lambda(max)), oscillator strength (f), light harvesting efficiency (LHE), and intramolecular charge transfer properties, viz., charge transfer distance (D-CT), fraction of charge transferred (q(CT)) and change in dipole moment (mu(CT)) have been assessed. The adsorption characteristics of dye with (TiO2)(9) nanocluster have been studied along with their optical properties. Results reveal that the nature of the relationship between the aforementioned properties and the extent of aromaticity of the pi-spacers is inherently multifaceted. It thus turns out that it is highly difficult to quantify the relationship. These properties of D-pi(1)-pi(2)-A molecules can be regarded to be arising from two groups, namely, pi-spacers with lower and higher resonance energies. This results in a natural trade-off in selection of competing properties. The qualitative aromaticity photovoltaic property relationship thus obtained may serve as a guide to tailor-design various properties of D-pi-A type dyes for application in the intramolecular charge transfer devices.
机译：基于d PI-A-染料找到了广泛的特别是在一般和染料敏化太阳能电池（DSSC）中分子电子学和光伏应用。我们推测是否存在于d-π-A型染料中使用的PI-间隔物的芳香性的程度和它们的结构，电子，精力充沛，光物理和分子内电荷转移性质之间的关系。三苯胺（TPA）和氰基丙烯酸（CAA）已经被选择分别用作供体和受体。为了系统进行调查的pI间隔物已经被逻辑地选择基于他们的实验共振能量，它遵循的顺序，呋喃<吡咯<噻吩<吡啶<苯。基于PI-间隔的芳香度所有属性进行了讨论。几何特性如二面角和键长已被广泛地讨论。前沿分子轨道的能级，电化学特性，即，基态和激发态的氧化电位（GSOP / ESOP），和在吉布斯自由能变化为电子注入和再生（德尔塔G（荷兰国际集团）/德尔塔G（REG））具有也进行了评估。像最大吸收（拉姆达（最大值）），振子强度（f）中，光捕获效率（LHE），和分子内电荷转移性质，即，电荷转移距离（d-CT）的波长光物理性质，电荷的分数转印（ q（CT））和偶极矩变化（亩（CT））进行了评估。染料与（二氧化钛）（9）的吸附特性纳米簇与它们的光学性质沿进行了研究。结果表明，上述特性以及PI间隔物的芳香性的程度之间的关系的性质固有地多方面的。因此，事实证明，这是非常难以量化的关系。 d-π的这些特性（1） - 哌（2）-A分子可被认为是从两组，即，π-间隔物与较低和较高的共振所产生的能量。这导致天然权衡竞争性的选择。如此获得的质芳香光伏性质关系可以用作指导，以d-π-A型染料在分子内电荷转移装置应用的量身设计各种属性。

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