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Screening and design of high-performance indoline-based dyes for DSSCs

机译：用于DSSC的高性能吲哚啉基染料的筛选和设计

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The molecular structures and photophysical properties of three D–A–π–A dyes (WS-2, WS-92 and WS-95) were calculated based on density functional theory (DFT) and time-dependent DFT (TD-DFT). The results show that different donor (D) groups and π-spacer bridges affect the photophysical properties. WS-95 presents the highest light harvesting efficiency (LHE), maximum absorption peak, dipole moment (μnormal), electron affinity (EA), electrophilicity (ω) and electron accepting power (ω+), as well as a small natural bond orbital (NBO) charge of the electron acceptor, ionization potential (IP) and chemical hardness (h). These critical parameters have a close relationship with the open-circuit photo-voltage (VOC) and the short-circuit current density (JSC), and lead to WS-95 exhibiting higher efficiency. In order to obtain an efficient dye, we designed a series of dyes based on WS-95 and analyzed their optical and electronic properties. It was found that upon introducing a CN group into WS-95 (as in the designed molecules 1, 2, 3, 7, 8 and 9), the band gap energies of the dyes were decreased, leading to an absorption peak red-shift compared to WS-95. The structural modifications also result in an increase in the electrophilicity and electron accepting power, and a decrease in the chemical hardness. When –NH2 is introduced into WS-95 (4, 5, 6, 10, 11 and 12), the opposite trend is observed compared to dyes 1, 2, 3, 7, 8 and 9. We hope that these results will be helpful for experiments to synthesize new and highly efficient dyes.
机译：根据密度泛函理论（DFT）和时间依赖性DFT（TD-DFT）计算了三种D–A–π–A染料（WS-2，WS-92和WS-95）的分子结构和光物理性质。结果表明，不同的供体（D）基团和π-间隔基桥影响光物理性质。 WS-95表现出最高的光收集效率（LHE），最大吸收峰，偶极矩（μ normal ），电子亲和力（EA） ，亲电性（ω）和电子接受能力（ω + ）以及小的自然键轨道电子受体的（NBO）电荷，电离电势（IP）和化学硬度（ h ）。这些关键参数与开路光电压（ V OC ）和短路电流密度（ J SC ），导致WS-95表现出更高的效率。为了获得有效的染料，我们设计了一系列基于WS-95的染料并分析了它们的光学和电子性能。发现将CN基团引入WS-95中（如设计的分子1、2、3、7、8和9所示），染料的带隙能降低，导致吸收峰红移与WS-95相比。结构上的改变还导致亲电性和电子接受能力的提高，以及化学硬度的降低。将–NH 2 引入WS-95（4、5、6、10、11和12）时，与染料1、2相比，观察到相反的趋势3、7、8和9。我们希望这些结果对合成新型高效染料的实验有所帮助。

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