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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Studies of the Structural, Electronic, and Optical Properties of Phosphafluorenes
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Theoretical Studies of the Structural, Electronic, and Optical Properties of Phosphafluorenes

机译：芴芴的结构，电子和光学性质的理论研究

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摘要

Phosphafluorenes have drawn increasing attention recently in the applications of organic electronic devices due to their particular optoelectronic properties. To reveal their molecular structures, optoelectronic properties, and structure-property relationships of the newly emerged functional materials, an in-depth theoretical investigation was elaborated via quantum chemical calculations. The optimized geometric and electronic structures in both ground and exited states, the mobility of the hole and electron, the absorption and emission spectra, and the singlet exciton generation fraction of these novel phosphors-containing materials have been studied by density functional theory (DFT), single excitation configuration interaction (CIS), time-dependent density functional theory (TDDFT) methods, and the polarizable continuum model (PCM). The results show that the highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs), triplet energies (3Eg), energy gaps (Eg), as well as some other electronic properties including ionization potentials (IPs), electron affinities (EAs), reorganization energies (λ), the singlet exciton generation fraction, radiative lifetime, and absorption and emission spectra can be easily tuned by chemical modifications of the phosphorus atom via methyl, phenyl, oxygen, sulfur, or selenium substitution, indicating that the phosphafluorenes are interesting optoelectronic functional materials, which have great potential in the applications of OLEDs, organic solar cells, organic storage, and sensors.
机译：磷芴由于其特殊的光电特性，最近在有机电子设备的应用中引起了越来越多的关注。为了揭示它们的分子结构，光电性能以及新出现的功能材料的结构性质关系，通过量子化学计算进行了深入的理论研究。通过密度泛函理论（DFT）研究了这些新颖的含磷光材料在基态和出射态的最佳几何和电子结构，空穴和电子的迁移率，吸收和发射光谱以及单重态激子生成分数。 ，单激发配置相互作用（CIS），时变密度泛函理论（TDDFT）方法和可极化连续体模型（PCM）。结果表明，最高占据分子轨道（HOMOs），最低未占据分子轨道（LUMOs），三重态能量（3Eg），能隙（Eg）以及其他一些电子性质，包括电离能（IPs），电子亲和力（EAs），重组能量（λ），单线态激子产生分数，辐射寿命以及吸收和发射光谱可通过磷原子通过甲基，苯基，氧，硫或硒的化学修饰而容易地调节，表明磷芴是有趣的光电功能材料，在OLED，有机太阳能电池，有机存储和传感器的应用中具有巨大的潜力。

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