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首页> 美国卫生研究院文献>Molecules >Theoretical Studies of Photophysical Properties of D−π−A−π−D-Type Diketopyrrolopyrrole-Based Molecules for Organic Light-Emitting Diodes and Organic Solar Cells
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Theoretical Studies of Photophysical Properties of D−π−A−π−D-Type Diketopyrrolopyrrole-Based Molecules for Organic Light-Emitting Diodes and Organic Solar Cells

机译：用于有机发光二极管和有机太阳能电池的D-π-A-π-D型二酮吡咯并吡咯基分子的光物理性质的理论研究

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摘要

A series of D–π–A diketopyrrolopyrrole(DPP)-based small molecules were designed for organic light-emitting diode(OLEDs) and organic solar cell(OSCs) applications. Applying the PBE0/6-31G(d,p) method, the ground state geometry and relevant electronic properties were investigated. The first excited singlet state geometry and the absorption and fluorescent spectra were simulated at the TD-PBE0/6-31G(d,p) level. The calculated results revealed that the photophysical properties were affected through the introduction of different end groups. Furthermore, the electronic transitions corresponding to absorption and emission exhibited an intramolecular charge transfer feature. Our results suggest that the designed molecules acted not only as luminescent for OLEDs, but also as donor materials in OSCs. Moreover, they can also be used as potential electron transfer materials for OLEDs and OSCs.
机译：设计了一系列基于D–π–A二酮吡咯并吡咯（DPP）的小分子，用于有机发光二极管（OLED）和有机太阳能电池（OSC）应用。应用PBE0 / 6-31G（d，p）方法，研究了基态的几何形状和相关的电子性质。在TD-PBE0 / 6-31G（d，p）水平模拟了第一激发单重态几何形状以及吸收光谱和荧光光谱。计算结果表明，光物理性质受到引入不同端基的影响。此外，对应于吸收和发射的电子跃迁表现出分子内电荷转移特征。我们的结果表明，设计的分子不仅充当OLED的发光体，而且充当OSC中的供体材料。此外，它们还可以用作OLED和OSC的潜在电子转移材料。

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