两种芘取代咔唑衍生物光电性质的理论研究  

Theoretical Investigation on Optoelectronic Properties of Two Carbazole-Pyrene Derivatives

作　　者：刘艳玲[1] 韩立志[1] 刘朋军[1] 谢善燕[1] 

机构地区：[1]海南师范大学化学与化工学院,海南海口571158

出　　处：《海南师范大学学报（自然科学版）》2013年第2期177-179,236,共4页Journal of Hainan Normal University（Natural Science）

基　　金：海南省自然科学基金(210017);海南省高等学校科学研究项目(Hjk2012-17);海南省普通高等学校研究生创新科研课题(Hys2012-4);海南师范大学研究生创新科研项目(039)

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.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 D^I＇, HF, CIS and TDDFT methods. Results show that the structure of TPyC varies smaller than BPyC with electronic ex- citation. 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.

关 键 词：芘 咔唑 有机电致发光二极管 

分 类 号：O641[理学—物理化学]