A Series of Pure Orange-yellow Iridium Complexes with Low Efficiency Roll-off: a Computational Study

doi:10.1007/s40242-016-5425-y

Chemical Research in Chinese Universities ›› 2016, Vol. 32 ›› Issue (3): 451-454.doi: 10.1007/s40242-016-5425-y

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A Series of Pure Orange-yellow Iridium Complexes with Low Efficiency Roll-off: a Computational Study

SONG Mingxing¹, HUANG Jian¹, BAI Fuquan³, WANG Chunxu¹, LIU Hongbo¹, WANG Jin¹, LI Dongfei², QIN Zhengkun¹

1. College of Information Technology;
2. College of Physics, Jilin Normal University, Siping 136000, P. R. China;
3. Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2015-11-04 Revised:2016-01-22 Online:2016-06-01 Published:2016-03-11
Contact: LI Dongfei, QIN Zhengkun E-mail:Qin_Zhengkun@126.com;goodldf@126.com
Supported by:
Supported by the National Natural Science Foundation for Creative Research Group, China(No.21003057), the China Postdoctoral Science Foundation(No.2013M541286) and the Science and Technology Planning Project of Jilin Province, China(Nos. 20101512, 20110320, 201201078, 20140520109JH and 20150414003GH).

Abstract

Abstract:

The electronic structures and spectroscopic properties of heteroleptic cyclometalated iridium(III) complexes were investigated. The geometries, electronic structures, and the lowest-lying excited states of (DBQ)₂Ir(acac) and (MDQ)₂Ir(acac) were investigated via density functional theory-based approaches. A series of designed models of (DBQ)₂Ir(dpis), (DBQ)₂Ir(tpip), (MDQ)₂Ir(dpis) and (MDQ)₂Ir(tpip) was also calculated for comparison. The structures in the ground and excited states were optimized via B3LYP method. The lowest absorptions and emissions spectra were evaluated via TD-B3LYP and TD-PBE1PBE methods. The computational results reveal that the emission peaks of the designed complexes are at around 585-640 nm, which belong to the orange-yellow wavelength. The frontier molecular orbital properties indicate that the Ir(III) complexes have low efficiency roll-off.

Key words: Organic light-emitting diode(OLED), Ir(III) complex, Time-dependent density functional theory(TD-DFT), Excited state, Efficiency roll-off

SONG Mingxing, HUANG Jian, BAI Fuquan, WANG Chunxu, LIU Hongbo, WANG Jin, LI Dongfei, QIN Zhengkun. A Series of Pure Orange-yellow Iridium Complexes with Low Efficiency Roll-off: a Computational Study[J]. Chemical Research in Chinese Universities, 2016, 32(3): 451-454.

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A Series of Pure Orange-yellow Iridium Complexes with Low Efficiency Roll-off: a Computational Study

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