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  • 09월 04일 13시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

Red, Green, Blue Phosphorescent Iridium(Ⅲ) Complexes: a Time-Dependent DFT Study for Organic Light Emitting Diode Applications

등록일
2009년 8월 14일 14시 41분 33초
접수번호
1077
발표코드
39P289포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅳ>
발표형식
포스터
발표분야
재료화학
저자 및
공동저자
유택희, 구자민, 장윤희1
광주과학기술원 신소재공학과, PIMS, Korea
1광주과학기술원 신소재공학, Korea

Phosphorescent Iridium(Ⅲ) complexes exhibiting both singlet and triplet excitations have high luminescence efficiency and have received a great attention as essential components of organic light emitting diode (OLED) devices. Various colors of light have been achieved by tuning the molecular structure of ligands in the complex. Ir(piq)3 [= tris(1-phenylisoquinoline) iridium(Ⅲ)], Ir(ppy)3 [= tris(2-phenylpyridine) iridium(Ⅲ)], and Flr(ppy)3 [= fac-tris{2-(4’, 6’-difluorophenyl) pyridine-c’, N} iridium(Ⅲ)] are representative examples of red, green, and blue phosphorescent materials widely used in OLED. In order to understand the relationship between the molecular structure and the phosphorescence properties of these complexes, we performed density functional theory (DFT) and time-dependent DFT (TDDFT) quantum mechanical calculations at the B3LYP/LACV3P** level. The calculated excitation energies were in good correlation with the color of the light emitted from these complexes, and we were able to understand the variation of excitation energies as a function of molecular structures in terms of the energy levels and orbital shapes of the frontier molecular orbitals (HOMO and LUMO levels).


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