一系列具有低“效率滚降”特性的红色Ir配合物的理论研究
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摘要
研究了一系列用于有机电致发光器件(OLED)的红色Ir(Ⅲ)配合物发光材料.从理论上探讨了它们的电子结构和光谱性质.采用密度泛函理论(DFT)研究了(piq)_2Ir(acac)(1)和理论设计模型(piq)_2ir(dpis)(2)、(4Fpiq)_2Ir(dpis)(3)、(4F5M-piq)_2Ir(dpis)(4)、(4,5-2F-piq)_2Ir(dpis)(5)以及(5-F-piq)_2Ir(dpis)(6)的几何构型、电子结构、吸收及磷光发射光谱.
In this paper,a series of red Ir( Ⅲ) complex luminescent materials for organic electroluminescent devices( OLEDs) were studied. Their electronic and spectral properties were theoretically discussed. The density functional theory was used to analysis the optimized geometries,electron structures absorptions and emissions of Ir( Ⅲ)complex( piq)_2 Ir( acac)( 1) and the theoretical designed models( piq)_2 Ir( dpis)( 2),( 4 Fpiq)_2 Ir( dpis)( 3),( 4 F5 M-piq)_2 Ir( dpis)( 4),( 4,5-2 F-piq)_2 Ir( dpis)( 5) and( 5-F-piq)_2 Ir( dpis)( 6).
In this paper,a series of red Ir( Ⅲ) complex luminescent materials for organic electroluminescent devices( OLEDs) were studied. Their electronic and spectral properties were theoretically discussed. The density functional theory was used to analysis the optimized geometries,electron structures absorptions and emissions of Ir( Ⅲ)complex( piq)_2 Ir( acac)( 1) and the theoretical designed models( piq)_2 Ir( dpis)( 2),( 4 Fpiq)_2 Ir( dpis)( 3),( 4 F5 M-piq)_2 Ir( dpis)( 4),( 4,5-2 F-piq)_2 Ir( dpis)( 5) and( 5-F-piq)_2 Ir( dpis)( 6).
引文
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[2]KAMTEKAR K T,MONKMAN A P,BRYCE M R.Recent advances in white organic light-emitting materials and devices(WOLEDs)[J].Adv Mater,2010,22:572-582.
[3]MULLEN K,SCHERF U.Organic light-emitting devices[M].Baden-Württemberg:Wiley-VCH,2006.
[4]LI Z,MENG H.Organic light-emitting materials and devices[M].Boca Raton:CRC Press,2006.
[5]YERSIN H.Highly efficient OLEDs with phosphorescent materials[M].Baden-Württemberg:Wiley-VCH,2008.
[6]HOLDER E,LANGVELD B M W,SCHUBERT U S.New trends in the use of transition metal-ligand complexes for applications in electroluminescent devices[J].Adv Mater,2005,17:1109-1121.
[7]CHOU P T,CHI Y.Phosphorescent dyes for organic light-emitting diodes[J].Chem Eur J,2007,13:380-387.
[8]WONG W Y,HO C L.Functional metallophosphors for effective charge carrier injection/transport:new robust OLED materials with emerging applications[J].J Mater Chem,2009,19:4457-4482.
[9]ZHU Y C,ZHOU L,LI H Y,et al.Highly efficient green and blue-green phosphorescent OLEDs based on Iridium complexes with the tetraphenylimidodiphosphinate ligand[J].Adv Mater,2011,23:4041-4046.
[10]CHANG C F,CHENG Y M,CHI Y,et al.Highly efficient blue-emitting Iridium(Ⅲ)carbene complexes and phosphorescent OLEDs[J].Angew Chem Int Ed,2008,47:4542-4545.
[11]张红星,宋明星,王健,等.基于吡啶羧酸的苯基-甲基苯并咪唑Ir(Ⅲ)配合物的TDDFT研究[J].吉林师范大学学报(自然科学版),2017,38(3):6-10.
[12]YANG C H,CHENG Y M,CHI Y,et al.Blue-emitting heteroleptic Iridium(III)complexes suitable for high-efficiency phosphorescent OLEDs[J],Angew Chem Int Ed,2007,46:2418-2421.
[13]ZHOU G J,WONG W Y,YAO B,et al.Triphenylamine-dendronized pure red iridium phosphors with superior OLED efficiency/color purity trade-offs[J].Angew Chem Int Ed,2007,46:1149-1151.
[14]HO C L,WONG W Y,WANG Q,et al.A multifunctional Iridium-carbazolyl orange phosphor for high-performance two-element WOLED exploiting exciton-managed fluorescence/phosphorescence[J].Adv Funct Mater,2008,18:928-933.
[15]KANG J W,LEE S H,PARK H D,et al.Low roll-off of efficiency at high current density in phosphorescent organic light emitting diodes[J].Appl Phys Lett,2007,90:223508-1-223508-3.
[16]SONG M X,HAO Z M,WU Z J,et al.Density functional theory and time-dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand[J].J Phys Org Chem,2013,26:840-848.
[17]MENNUCCI B,TOMASI J.Continuum solvation models:A new approach to the problem of solute's charge distribution and cavity boundaries[J].J Chem Phys,1997,106:5151-5158.
[18]HAY P J,WADT W R.Ab initio effective core potentials for molecular calculations.Potentials for the transition metal atoms Sc to Hg[J].J Chem Phys,1985,82:270-283.
[19]FRISCH M J.Gaussian 09,Revision A.02[M].Wallingford:Gaussian Inc,CT,2009.
[20]宋明星,杨帆,彭月,等.CH3SS自由基的低能电子态研究[J].吉林师范大学学报(自然科学版),2017,38(3):22-25.
[21]MIOMANDRE F,STANCHEVA S,AUDIBERT J F,et al.Gold and silver nanoparticles functionalized by luminescent iridium complexes:synthesis and photophysical and electrofluorochromic properties[J].J Phys Chem C,2013,117:12806-12814.
[22]AVILOV I,MINOOFAR P,CORNIL J,et al.Influence of substituents on the energy and nature of the lowest excited states of heteroleptic phosphorescent Ir(Ⅲ)complexes:A joint theoretical and experimental study[J].J Am Chem Soc,2007,129:8247-8258.
[23]FLAMIGNI L,BARBIERI A,SABATINI C,et al.Photochemistry and photophysics of coordination compounds:iridium[J].Top Curr Chem,2007,281:143-203.