有机电致发光材料的能隙计算

有机电致发光材料具有可进行分子结构设计而改变其溶解性及光电性能等特点,以此为功能层、将电能转换为光能的有机电致发光二极管更是具备轻薄、高效、自发光、低能耗以及低成本可实现柔性器件等潜在优势。因此,研究合成高性能的有机电致发光材料并应用于制备可实用化的显示器及照明产品成了业界研究的热点。文中综述了以能带理论为基础,对有机电致发光材料进行结构设计改进发光性能时对将合成的材料的能隙计算的理论模型与计算方法及其应用进展,可望为聚合物发光材料的合成设计提供理论支持。

Calculation of the Energy Gap of Conjugated Polymers

Owing to its properties,such as self-emission,light mass,high performances,low power consumption and the potential application for flexible devices at low cost,organic light-emitting diodes which turns the electrical energy into optical energy,based on organic electroluminescent materials,have attracted a lot of attention.Efforts have been paid to the improvement of the solubility of conjugated polymers and their opto-electrical properties by changing the molecular structure during synthetic process and the real applications in display and lighting systems.In this paper,theory and method of calculating energy gap of the conjugated polymers were reviewed in order to offer guidance for designing the conjugated polymers with high performances.