新型杂原子有机光电功能材料的几何结构、光物理特性及电荷传输特性的理论研究
发布时间：2018-07-31 18:34
【摘要】：杂原子类新型有机光电功能材料在有机太阳能电池(OPV)、有机电致磷光发光器件(PhOLED)以及自由基等领域具有较大的应用潜能。为了深入理解新型杂原子有机功能材料的几何结构、光电特性以及结构与性能之间的关系,本文采用了量子化学方法对杂原子桥连苯并噻唑基有机太阳能电池材料、基于二苯基氧磷的三嗪衍生物作为电致磷光器件的主体材料以及基于Phenalenyl自由基稳定性进行了系统的理论研究,包括它们的分子构型、电子结构、三重态能级、吸收光谱、电荷传输特性、键离解能(BDE)和稳定化能(SE),并得到了一系列有意义的研究成果。研究结果表明,利用杂原子桥连苯并噻唑基作为受体单元(Acceptor)能够有效调控D-A型分子的LUMO能级、电荷传输特性及吸收光谱,其中碳、硅桥连的苯并噻唑基衍生物具备刚性的分子结构、合适的前线分子轨道(FMOs)和良好的吸收域,可作为良好的OPV材料进行实验尝试;我们设计并研究了一系列二苯基氧磷修饰三嗪的衍生物,其中的DCzPT不仅具有高的三线态能级,而且还较高的电子和空穴传输能力,以及低的偶极矩,在蓝光客体材料的主体材料应用方面具有良好的前景;Phenalenyl自由基由于其独特的电磁特性而受到越来越多的关注,但是固态稳定性是限制其发展的难题,为此我们研究不同性质的取代基对其稳定性的影响,从而改善基于Phenalenyl自由基的稳定性提供有效理论依据。这些研究结果显示,杂原子类新型有机光电材料具有良好的光电特性,在有机光电器件、传感材料及超导领域中具有广阔的应用前景。
[Abstract]:Novel organic optoelectronic functional materials of heteroatoms have great potential in the application of (OPV), organic photoluminescence devices such as (PhOLED) and free radicals in organic solar cells. In order to understand the geometrical structure, optoelectronic properties and the relationship between the structure and properties of the novel heteratomic organic functional materials, a quantum chemical method was used to study the heteratomic bridged benzothiazole-based organic solar cell materials. Triazine derivatives based on diphenyl phosphate were used as the main materials of electrophosphorescent devices and the stability of Phenalenyl radicals was studied systematically, including their molecular configuration, electronic structure, triplet energy levels, absorption spectra. The charge transport properties, bond dissociation energy (BDE) and stable energy (SE),) have been obtained and a series of interesting results have been obtained. The results show that the heteratomic bridged benzothiazolyl group as the receptor unit (Acceptor) can effectively regulate the LUMO energy level, charge transport characteristics and absorption spectra of D-A molecules, in which carbon, Silicon-bridged benzothiazolyl derivatives have rigid molecular structure, suitable frontier molecular orbital (FMOs) and good absorption region, so they can be used as good OPV materials. We have designed and studied a series of derivatives of triazine modified with diphenyl phosphorous oxide. The DCzPT not only has high three-wire energy level, but also has high electron and hole transport ability and low dipole moment. Phenalenyl radical has attracted more and more attention due to its unique electromagnetic properties in the application of host materials of blue light guest materials. However, solid state stability is a difficult problem to limit its development. Therefore, we study the influence of different substituents on their stability, and provide an effective theoretical basis for improving the stability based on Phenalenyl radical. These results show that new organic optoelectronic materials of hetero-atom have good photoelectric properties and have broad application prospects in the field of organic optoelectronic devices, sensing materials and superconducting materials.
【学位授予单位】：南京邮电大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：TB34
本文编号：2156466
[Abstract]:Novel organic optoelectronic functional materials of heteroatoms have great potential in the application of (OPV), organic photoluminescence devices such as (PhOLED) and free radicals in organic solar cells. In order to understand the geometrical structure, optoelectronic properties and the relationship between the structure and properties of the novel heteratomic organic functional materials, a quantum chemical method was used to study the heteratomic bridged benzothiazole-based organic solar cell materials. Triazine derivatives based on diphenyl phosphate were used as the main materials of electrophosphorescent devices and the stability of Phenalenyl radicals was studied systematically, including their molecular configuration, electronic structure, triplet energy levels, absorption spectra. The charge transport properties, bond dissociation energy (BDE) and stable energy (SE),) have been obtained and a series of interesting results have been obtained. The results show that the heteratomic bridged benzothiazolyl group as the receptor unit (Acceptor) can effectively regulate the LUMO energy level, charge transport characteristics and absorption spectra of D-A molecules, in which carbon, Silicon-bridged benzothiazolyl derivatives have rigid molecular structure, suitable frontier molecular orbital (FMOs) and good absorption region, so they can be used as good OPV materials. We have designed and studied a series of derivatives of triazine modified with diphenyl phosphorous oxide. The DCzPT not only has high three-wire energy level, but also has high electron and hole transport ability and low dipole moment. Phenalenyl radical has attracted more and more attention due to its unique electromagnetic properties in the application of host materials of blue light guest materials. However, solid state stability is a difficult problem to limit its development. Therefore, we study the influence of different substituents on their stability, and provide an effective theoretical basis for improving the stability based on Phenalenyl radical. These results show that new organic optoelectronic materials of hetero-atom have good photoelectric properties and have broad application prospects in the field of organic optoelectronic devices, sensing materials and superconducting materials.
【学位授予单位】：南京邮电大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：TB34
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