Abstract

Dimethylphenyldihydroacridine dyes are an important type of organic molecule that are used in dye-sensitized solar cells. Two new organic dyes, namely (E)-3-(7-bromo-9,9-dimethyl-10-phenyl-9,10-dihydroacridin-2-yl)acrylic acid (DPAA) and (E)-3-(7-bromo-9,9-dimethyl-10-phenyl-9,10-dihydroacridin-2-yl)-2-cyanoacrylic acid (DPACA) were synthesized and developed as photosensitizers for DSSCs. The DPAA and DPACA dyes are characterized using Fourier Transform Infrared (FT-IR), nuclear magnetic resonance spectroscopy (NMR), and Ultraviolet-visible (UV–Vis) spectroscopy. Cyclic voltammetry (CV) and Density functional theory (DFT) calculations have been used to evaluate the energy level of dyes. The electronic excitations and charge transport properties are investigated using time-dependent density functional theory (TD-DFT) methods. The energy levels of Highest occupied molecular orbital (HOMO) and Lowest unoccupied molecular orbital (LUMO) molecular orbitals can be tuned by varying the π-conjugated units and the donating possibility of the donor part. The relationship between the structure of the dye and the photophysical, photovoltaic, and performance characteristics of Dye-sensitized solar cells (DSSCs) is investigated in depth. In addition, some quantitative parameters influencing the efficiency of power conversion, such as electron injection driving and light-harvesting efficiency have been calculated to identify the organic dyes for DSSCs applications.

中文翻译：

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有机染料苯吖啶的设计合成及其在染料敏化太阳能电池中的应用

摘要

二甲基苯基二氢吖啶染料是用于染料敏化太阳能电池的一类重要的有机分子。两种新型有机染料，即(E)-3-(7-溴-9,9-二甲基-10-苯基-9,10-二氢吖啶-2-基)丙烯酸(DPAA)和(E)-3-(合成并开发了 7-溴-9,9-二甲基-10-苯基-9,10-二氢吖啶-2-基)-2-氰基丙烯酸 (DPACA)，作为 DSSC 的光敏剂。使用傅里叶变换红外 (FT-IR)、核磁共振光谱 (NMR) 和紫外-可见 (UV-Vis) 光谱对 DPAA 和 DPACA 染料进行表征。循环伏安法（CV）和密度泛函理论（DFT）计算已用于评估染料的能级。使用时间相关密度泛函理论（TD-DFT）方法研究电子激发和电荷传输特性。最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）分子轨道的能级可以通过改变π共轭单元和供体部分的供体可能性来调节。深入研究了染料的结构与染料敏化太阳能电池（DSSC）的光物理、光伏和性能特征之间的关系。此外，还计算了一些影响功率转换效率的定量参数，例如电子注入驱动和光捕获效率，以识别 DSSC 应用的有机染料。