A theory study based on DFT/TD-DFT for a series of Ir(III) complexes with the low-efficiency roll-off and the high-inter-system crossover rate properties |
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| Authors: | Ming-Xing Song Xi-Lian Guo Ye Ji Jia-Yu Yang Yun-Kai Zhang Zi-Cong Pan Mei-Qi Wang Zheng-Kun Qin |
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| Institution: | 1. Jilin Engineering Research Center of Optoelectronic Materials and Devices, Siping, People’s Republic of China;2. Jilin Engineering Research Center of Optoelectronic Materials and Devices, Siping, People’s Republic of China
College of Information Technology, Jilin Normal University, Siping, People's Republic of China |
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| Abstract: | This study employs density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to investigate a series of cyclometallated Ir(III) complexes for their application as OLED light-emitting materials, including (dtp)2Ir(dpm), (mmpyp)2Ir(dpm), (dtp)2Ir(tpip), (mmpyp)2Ir(tpip), (dtp)2Ir(pic), and (mmpyp)2Ir(pic). Their geometries, frontier molecular orbital properties, ionization potential, electron affinity, absorption and emission spectra, and spin-orbit coupling properties have been analyzed respectively. Through comparison, we have identified complexes with reduced efficiency roll-off and enhanced kISC. |
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| Keywords: | efficiency roll-off Ir(III) complex ISC OLED SOC |
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