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基于高效有机太阳能电池的佐三醇的星形小供体分子:DFT研究

Faiza Shafiq¹, Adeel Mubarik², Mahira Rafiq³

¹School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People's Republic of China.

Journal of molecular modeling

|February 20, 2024

概括

新的恒星形捐赠染色体 (S01-S05) 提高有机太阳能电池的效率. 计算建模显示,S04具有优越的吸收和能量特性,导致有机太阳能电池 (OSC) 的功率转换效率 (PCE) 更高.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
太阳能光伏发电是如何实现的

背景情况:

有机太阳能电池 (OSC) 需要高效的供体染色体来改善能量转化.
修改后的供体染色体,特别是S01-S05系列,旨在提高OSC性能.

研究的目的:

为了研究S01-S05系列末盖修饰供体染色体的光物理和光电性质.
评估这些染色体在强化有机太阳能电池中的能量转换效率方面的潜力.

主要方法:

用密度函数理论 (DFT) 和时间依赖的DFT (TD-DFT) 进行量子化学建模.
分析的参数包括状态密度 (DOS),边界分子轨道 (FMOs),激子结合能 (Eb),分子静电电位,二极 Moment (μ) 和光伏特征 (VOC,PCE).
研究了侧链置换和终端受体变化的对摩尔吸收系数 (λmax) 的影响.

主要成果:

与参考值 (SR) 相比,终端接受器的改变提高了所有S01-S05化合物的摩尔吸收系数 (λmax).
S04表现出最佳的吸收,红移 (CHCl3中845nm的λmax),狭窄的能量间隙 (EG = 1.83 eV) 和最小的激发能量 (Ex = 1.4657 eV).
所有设计的捐赠器都比SR提高了填充因子 (FF) 和开通电路电压 (VOC),显著提高了OSC的功率转换效率 (PCE).

结论:

系列S01-S05,特别是S04,显示出作为高效的有机太阳能电池的供体染色体的绝佳潜力.
星形分子被推作为可访问的候选人,用于构建高效的OSCs.
计算建模有效地预测并指导了用于光伏应用的先进材料的设计.

关键词:

三indole 三indole 是一种在 DFT 方面,它是最重要的.在分子内,电荷转移转移.非富勒受体的非富勒受体开放电路电压的开放电路电压.

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