基于BODIPY衍生物的光活性分子体系及其在有机太阳能电池设计中的理论研究
Theoretical Characterization of Photoactive Molecular Systems Based on BODIPY-Derivatives for the Design of Organic Solar Cells
摘要：
为了寻找高效窄带给体材料以提高有机太阳能电池的短路电流密度（$J_{sc}$），采用密度泛函理论（DFT）和含时（TD-DFT）方法对一系列以三苯胺为主体的小分子进行了表征.根据激子驱动力的能量，它们具有与\textbf{\textit{PC$_{61}$BM}}匹配的适当能级。通过计算几何结构、边界分子轨道能级、吸收光谱、光收集效率、电荷转移速率和激子结合能，研究了影响开路电压（$V_{oc}$）、$J_{sc}$和填充因子（$FF$）的性质.结果表明，与其它分子体系相比，\textbf{\textit{BTPA~III}}体系具有较低的LUMO能级、较高的吸收效率和较强的激发解离能力，有利于$V_{oc}$、$J_{sc}$和$FF$的改进.最后，\textbf{\textit{BTPA~III}}将是这一系列供体中最有前途的，并进一步提高器件的效率。
英文摘要：
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.
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