Chen Junxian, Liu Qingyu, Li Hao, Zhao Zhigang, Lu Zhiyun, Huang Yan, Xu Dingguo
MOE Key Laboratory of Green Chemistry and Technology, College of Chemistry, Sichuan University, Chengdu, China.
College of Chemistry and Environment Protection Engineering, SouthWest University for Nationalities, Chengdu, China.
Front Chem. 2018 Jun 4;6:200. doi: 10.3389/fchem.2018.00200. eCollection 2018.
Squaraine core based small molecules in bulk heterojunction organic solar cells have received extensive attentions due to their distinguished photochemical properties in far red and infrared domain. In this paper, combining theoretical simulations and experimental syntheses and characterizations, three major factors (fill factor, short circuit and open-cirvuit voltage) have been carried out together to achieve improvement of power conversion efficiencies of solar cells. As model material systems with D-A-D' framework, two asymmetric squaraines (CNSQ and CCSQ-Tol) as donor materials in bulk heterojunction organic solar cell were synthesized and characterized. Intensive density functional theory computations were applied to identify some direct connections between three factors and corresponding molecular structural properties. It then helps us to predict one new molecule of CCSQ'-Ox that matches all the requirements to improve the power conversion efficiency.
基于方酸菁核的小分子在体异质结有机太阳能电池中受到了广泛关注，因为它们在远红光和红外区域具有独特的光化学性质。本文结合理论模拟、实验合成与表征，对填充因子、短路电流和开路电压这三个主要因素进行综合研究，以提高太阳能电池的功率转换效率。作为具有D-A-D'框架的模型材料体系，合成并表征了两种不对称方酸菁（CNSQ和CCSQ-Tol）作为体异质结有机太阳能电池中的供体材料。通过密集的密度泛函理论计算，确定了这三个因素与相应分子结构性质之间的一些直接联系。这有助于我们预测一种符合所有提高功率转换效率要求的新分子CCSQ'-Ox。
