Tecmer Paweł, Gałyńska Marta, Szczuczko Lena, Boguslawski Katharina
Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5, 87-100 Toruń, Poland.
J Phys Chem Lett. 2023 Nov 9;14(44):9909-9917. doi: 10.1021/acs.jpclett.3c02434. Epub 2023 Oct 30.
We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPVs). Specifically, we focus on the computational advantages of geminal-based methods over standard approaches and identify the critical aspects of OPV development. Examples are reliable and efficient computations of orbital energies, electronic spectra, and van der Waals interactions. Geminal-based models can also be combined with quantum embedding techniques and a quantum information analysis of orbital interactions to gain a fundamental understanding of the electronic structures and properties of realistic OPV building blocks. Furthermore, other organic components present in, for instance, dye-sensitized solar cells (DSSCs) represent another promising scope of application. Finally, we provide numerical examples predicting the properties of a small building block of OPV components and two carbazole-based dyes proposed as possible DSSC sensitizers.
我们详细阐述了基于双电子对的非常规电子结构方法及其在推动快速发展的有机光伏（OPV）领域的潜力。具体而言，我们着重探讨基于双电子对的方法相对于标准方法的计算优势，并确定OPV发展的关键方面。例如，可靠且高效地计算轨道能量、电子光谱和范德华相互作用。基于双电子对的模型还可与量子嵌入技术以及轨道相互作用的量子信息分析相结合，以深入了解实际OPV构建单元的电子结构和性质。此外，例如染料敏化太阳能电池（DSSC）中存在的其他有机成分代表了另一个有前景的应用范围。最后，我们提供了数值示例，预测了OPV组件的一个小构建单元以及两种被提议作为可能的DSSC敏化剂的咔唑基染料的性质。
