Photosensitizer systems play a crucial role in light absorption and charge transfer processes. Designing and selecting dye molecules with exceptional photoelectric features remains a significant scientific challenge in the realm of solar cell research. The paper explores the photovoltaic properties of two D-A'-π-A dyes (CS-70 and CS-72) both individually and after co-sensitization with chlorophyll derivatives, utilizing density functional theory (DFT) and time-dependent density-functional theory (TD-DFT) methods. The monomeric dye molecules share the same donor and conjugated bridge but differ in their auxiliary receptors (benzothiadiazole and naphthobisthiadiazole). Firstly, the study investigates the impact of various auxiliary acceptors on the properties of the dye molecules by analyzing their geometrical structure, frontier molecular orbitals, spectral properties, chemical reaction parameters, intramolecular charge transfer, electron injection, density of projected states, and dye regeneration. A detailed explanation for the superior performance of CS-72 is provided. Furthermore, a solar cell evaluation model was developed for the short circuit current density (), open circuit voltage (), and photoelectric conversion efficiency () of the single dye molecule. Subsequently, simulations of the co-sensitized molecules with chlorophyll are performed, focusing on structure, excited state properties and charge transfer, suggesting that co-sensitization enhances spectral properties, light-trapping, and regeneration abilities, and long-range charge transfer between the dye molecules and chlorophyll can be found. The results also demonstrate that the of the co-sensitized molecules were improved, which facilitates the realization of a higher . This study provides theoretical support for the potential of co-sensitizing dye molecules with chlorophyll to enhance solar cell efficiency, offering valuable insights for the future development of green, cost-effective, and efficient solar cells.

中文翻译：

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萘并二噻二唑和苯并噻二唑有机染料的光电性能和共敏化激发态特性

光敏剂系统在光吸收和电荷转移过程中发挥着至关重要的作用。设计和选择具有卓越光电特性的染料分子仍然是太阳能电池研究领域的重大科学挑战。本文利用密度泛函理论 (DFT) 和时间依赖性密度泛函理论，探讨了两种 DA'-π-A 染料（CS-70 和 CS-72）单独以及与叶绿素衍生物共敏化后的光伏特性（TD-DFT）方法。单体染料分子具有相同的供体和共轭桥，但其辅助受体（苯并噻二唑和萘并二噻二唑）不同。首先，研究通过分析染料分子的几何结构、前沿分子轨道、光谱性质、化学反应参数、分子内电荷转移、电子注入、投影态密度和染料再生，研究各种辅助受体对染料分子性质的影响。详细解释了CS-72的优越性能。此外，还针对单个染料分子的短路电流密度（）、开路电压（）和光电转换效率（）开发了太阳能电池评估模型。随后，对具有叶绿素的共敏化分子进行了模拟，重点关注结构、激发态特性和电荷转移，表明共敏化增强了光谱特性、光捕获和再生能力，以及分子之间的长程电荷转移。可以发现染料分子和叶绿素。结果还表明，共敏化分子的性能得到改善，有利于实现更高的性能。这项研究为染料分子与叶绿素共敏化提高太阳能电池效率的潜力提供了理论支持，为未来开发绿色、经济高效的高效太阳能电池提供了宝贵的见解。