【摘要】 采用DFT、HF、CIS和TDDFT方法,研究了两种芘取代咔唑衍生物3,6-芘基-9-(4′-叔丁基苯)咔唑(BPyC)和3,6-芘基-9-(4′-芘基苯)咔唑(TPyC)的结构和光电性质.结果表明,电子激发时,BPyC结构变化较大,TPyC结构变化较小.苯环上的取代基叔丁基或芘基对HOMO能级、能隙、电离能和重组能影响微小,对LUMO能级和电子亲和势影响较大.它们的发射光谱位于蓝光区域.与BPyC相比,TPyC具有更好的热力学稳定性和电荷注入传输性能,有望成为双极材料或蓝光材料.更多还原

【Abstract】 The structures and optoelectronic properties of two carbazole-pyrene derivatives,namely 3,6-dipyrenyl-9-(4’-tert-butylphenyl) carbazole(BPyC) and 3,6-dipyrenyl-9-(4’-pyrenylphenyl) carbazole(TPyC),were studied by DFT,HF,CIS and TDDFT methods.Results show that the structure of TPyC varies smaller than BPyC with electronic excitation.HOMO,energy gap,ionization potential,and reorganization energy are little affected by the substituent of tert-butyl or pyrenyl on the phene ring,while LUMO and electron affinity are influenced largely.And they exhibit blue emission.Compared with BPyC,TPyC is a promising candidate as a bipolar material or blue emitter because of its better thermal stability and charge inject and transport abilities.更多还原