论文标题
基于Bodipy衍生物的光活性分子系统的理论表征，用于设计有机太阳能电池
Theoretical Characterization of Photoactive Molecular Systems Based on BODIPY-Derivatives for the Design of Organic Solar Cells
论文作者
论文摘要
为了搜索有机太阳能电池的高效率窄带供体材料，以改善有机太阳能电池的短路电流密度（$ j_ {sc} $），使用密度功能理论（DFT）和时间依赖性（TD-DDFT）计算来表征一系列基于Bodipy-Triphenylamine中的小分子。根据激子驱动力的能量，它们具有适当的能量水平，可以匹配\ textbf {\ textit {pc $ _ {61} $ bm}}}。通过计算几何结构，边界分子轨道能水平，吸收光谱，轻度收集效果，混合传递率和兴奋能源结合能，研究了影响开路电压（$ V_ {OC} $），$ J_ {SC} $和填充因子（$ FF $）的属性。结果表明，与其他分子系统相比，\ textBf {\ textIt {BTPA〜IIII}}系统具有较低的Lumo水平，高吸收效率和encter液的分离，从而促进了$ V_ {OC} $，$ J_ {SC} $和$ ff $的改善。最后，\ textbf {\ textit {btpa〜iii}}将是该系列捐赠者中最有希望的，并进一步提高了设备的效率。
To search for high-efficiency narrow-band donor materials to improve the short-circuit current density ($J_{sc}$) of organic solar cells, a series of small molecules based in Bodipy-Triphenylamine were characterized using density functional theory (DFT) and time-dependent (TD-DFT) calculations. According to the energy of the exciton driving force they have the appropriate energy levels to match \textbf{\textit{PC$_{61}$BM}}. The properties affecting the open circuit voltage ($V_{oc}$), $J_{sc}$ and the fill factor ($FF$) were investigated by calculating the geometric structures, the boundary molecular orbital energy levels, absorption spectra, light collection efficiencies, chare transfer rates, and exciton binding energies. The results show that the \textbf{\textit{BTPA~III}} system has a lower LUMO level, high absorption efficiency, and exction dissociation than other molecular systems, facilitating the improvement of $V_{oc}$, $J_{sc}$ and $FF$. Finally, \textbf{\textit{BTPA~III}} would be the most promising of this series of donors and further increase the efficiency of the device.
