Sattar Fazli, Zhou Xiaozhuang, Ullah Zakir
Yangtze Delta Region Institute (Huzhou), University of Electronic Science and Technology of China, Huzhou 313001, China.
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Consejo Superior de Investigaciones Científicas, Campus Universitari de Bellaterra, 08193 Cerdanyola del Vallès, Spain.
Molecules. 2024 Nov 14;29(22):5370. doi: 10.3390/molecules29225370.
This study presents the theoretical design and evaluation of a triple-junction polymer solar cell architecture, incorporating oligomers of PDCBT, PPDT2FBT, and PDPP3T as donor materials and PCBM as the electron acceptor. Using density functional theory (DFT) simulations and time-dependent DFT (TD-DFT) methods, the investigation covers essential photovoltaic parameters, including molecular geometries, UV-Vis spectra, and charge transport properties. The device is structured to maximize solar energy absorption across the spectrum, featuring front, middle, and back junctions with band gaps of 1.9 eV, 1.63 eV, and 1.33 eV, respectively. Each layer targets different regions of the solar spectrum, optimizing light harvesting and charge separation. This innovative multi-junction design offers a promising pathway to enhanced power conversion efficiencies in polymer solar cells, advancing the integration of renewable energy technologies.
本研究展示了一种三结聚合物太阳能电池结构的理论设计与评估，该结构将PDCBT、PPDT2FBT和PDPP3T的低聚物作为供体材料，并将PCBM作为电子受体。利用密度泛函理论（DFT）模拟和含时密度泛函理论（TD-DFT）方法，该研究涵盖了基本的光伏参数，包括分子几何结构、紫外-可见光谱和电荷传输特性。该器件的结构旨在最大化整个光谱范围内的太阳能吸收，其具有前、中、后三个结，带隙分别为1.9 eV、1.63 eV和1.33 eV。每层针对太阳光谱的不同区域，优化光捕获和电荷分离。这种创新的多结设计为提高聚合物太阳能电池的功率转换效率提供了一条有前景的途径，推动了可再生能源技术的整合。
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