Thin-film morphology plays a critical role to influence the optical and electrical properties of organic solar cells. Therefore, exploring thin-film morphology of boron subphthalocyanine chloride is foremost for optimization of organic solar cells based on this donor material. Available experimental results suggest different molecular arrangements and organizations of subPC in the thin film of boron subphthalocyanine chloride, but their electronic absorption spectra are almost identical. To understand this disagreement, we model the different configurations of dimers and trimers of boron subphthalocyanine chloride, and run a series of calculations of density functional theory and time-dependent density functional theory with a polarizable continuum model in the present work. After making comparisons to available experimental results, our reproduced absorption spectra imply that it is not concave-to-concave or convex-to-concave but convex-to-convex configuration which is favorable in the solid state because only its simulated absorption peak is close to experimental data. In addition, our results show that convex-to-convex configuration is the best regarding photon absorption in the visible region.

薄膜形态在影响有机太阳能电池的光学和电学性质方面起着至关重要的作用。因此，为了使基于该供体材料的有机太阳能电池最优化，探索硼亚酞菁氯化硼的薄膜形态是最重要的。可用的实验结果表明，亚PCPC在亚酞菁硼硼薄膜中具有不同的分子排列和组织，但它们的电子吸收光谱几乎相同。为了理解这一分歧，我们对氯化亚酞菁硼的二聚体和三聚体的不同构型进行了建模，并在当前工作中使用可极化的连续谱模型对密度泛函理论和时间相关的密度泛函理论进行了一系列计算。与可用的实验结果进行比较之后，我们复制的吸收光谱表明，它不是凹-凹或凸-凹而是凸-凸构型，在固态下是有利的，因为只有其模拟吸收峰接近实验数据。此外，我们的结果表明，从凹凸到凸的配置在可见光区域吸收光子方面是最好的。