The effect from modified ligand and systematic deuteriation to the photophysical behaviors of transition metal complex OLED materials
作者单位：International Joint Research Laboratory of Nano-Micro Architecture ChemistryInstitute of Theoretical ChemistryJilin University
会议名称：《第一届全国光功能材料青年学者研讨会2018》
会议日期：2018年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 070304[理学-物理化学(含∶化学物理)] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0803[工学-光学工程]
关 键 词：Theoretical calculation Luminescent quantum efficiency Nonradiative decay Reorganization energy Spin orbital coupling
摘 要：In recent years, the cyclometalated Pt(Ⅱ) and Ir(Ⅲ) complexes with different ligands have been used as prospective blue phosphorescent materials. For improving this material further, the introduction of o-carborane is treated as an excellent strategy to promote the luminescent efficiency for Pt complexes. A series of new materials show over 82% phosphorescence quantum yield and good stability, but still it is not elucidated in the round. In my work, stable o-carborane cages are introduced into the traditional C,N,C-cyclometalated Pt(Ⅱ)complexes in turn to explore its influence completely in contrast to original phenyl ligand from the view of theoretical investigation. Unlike traditional strategies on enhancing the radiative decay process, or reducing the non-radiative decay process, through cumbersome ligands decorations, our simple and controllable deuteriation strategy which is insensitive to the radiative decay process, enable to suppress the non-radiative decay process by almost a half for homoleptic or heteroleptic Ir(Ⅲ) complexes. At present, with the improvement of computational ability, theoretical calculations can obtain strictly consistent results with experiments at the single molecule level and accurately predict the design and potential of new materials. The strategies mentioned above can provide a viable guideline for design and regulate several aspects of highly efficient blue phosphorescent materials.