Zhang Man, Jin Ruifa
Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Chemical Engineering, Chifeng University Chifeng 024000 China
RSC Adv. 2018 Oct 2;8(59):33659-33665. doi: 10.1039/c8ra06940a. eCollection 2018 Sep 28.
With the aim to further improve the light-absorption efficiency of organic solar cells (OSCs), we have designed a series of novel pyrrolopyrrole boron dipyrromethene (BODIPY) derivatives by replacing the sulfur atom and introducing different fused aromatic heterocycle end-caps. The optical, electronic, and charge transporting properties of the designed molecules have been systematically investigated by applying density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies. The calculated the frontier molecular orbital (FMO) energies and spectral properties showed that the designed molecules exhibit narrower band gaps and strong absorption in the red/near-infrared (NIR) region, which led to the higher light-absorbing efficiency. Furthermore, the calculated reorganization energies show that the designed molecules are expected to be promising candidates for hole and/or electron transport materials. The results reveal that the designed molecules can serve as high-efficiency red/NIR-active donor materials as well as hole and/or electron transport materials in OSC applications.
为了进一步提高有机太阳能电池（OSCs）的光吸收效率，我们通过取代硫原子并引入不同的稠合芳香杂环端基，设计了一系列新型吡咯并吡咯硼二吡咯亚甲基（BODIPY）衍生物。通过应用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）方法，系统地研究了所设计分子的光学、电子和电荷传输性质。计算得到的前线分子轨道（FMO）能量和光谱性质表明，所设计的分子具有更窄的带隙和在红/近红外（NIR）区域的强吸收，这导致了更高的光吸收效率。此外，计算得到的重组能表明，所设计的分子有望成为空穴和/或电子传输材料的有前途的候选者。结果表明，所设计的分子可以作为高效的红色/NIR活性供体材料以及OSC应用中的空穴和/或电子传输材料。
