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采用密度泛函理论PBE0和B3LYP方法对四个新设计的不同共轭桥星型BODIPY端基三聚茚衍生物的电子结构、光谱及电荷传输性进行了计算与研究.结果表明,通过调节共轭桥链的构型,可以改变能隙及激发能的大小,大幅调整吸收光谱范围及强度.荧光发射计算预测表明,经过泛函误差校正后的噻吩乙烯桥体系(T3TEB)发射峰将会红移到红光区域,有望在红光材料中有一定的应用价值.重组能计算表明,桥链的共轭性对电荷传输影响较大,T3TEB可应用于空穴传输材料和电子阻挡材料,而苯乙炔桥体系(T3PAB)空穴与电子传输能力相当,可作为双极材料.
The electronic structures, spectra and charge transport properties of four newly designed BODIPY terminal trimerization indentane derivatives were calculated by using density functional theory (PBE0) and B3LYP method. The results showed that The configuration of yoke bridge chain can change the size of energy gap and excitation energy and greatly adjust the absorption spectral range and intensity.The calculation of fluorescence emission shows that the emission peak of thiophene-vinylidene bridge (T3TEB) after functional error correction will be red Moving to the red region, it is expected to have certain application value in the red light material.The recombination energy calculation shows that the conjugation of the bridge chain has a great influence on the charge transfer, T3TEB can be applied to the hole transport material and the electron blocking material, Phenylacetylene bridge system (T3PAB) hole and electron transport capacity is comparable, can be used as a bipolar material.