DFT-based study of the impact of transition metal coordination on the charge transport and nonlinear optical (NLO) properties of 2-{[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylimino]methyl}phenol

Theoretical investigations of the impact of transition metal chelation on the electron/hole-transport and nonlinear optical (NLO) properties of 2-{[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylimino]methyl}phenol (L) are reported herein. Calculations were carried out via density functional theory (DFT)-based methods, employing exchange–correlation functionals and basis sets of different qualities. Results have shown that free L is a moderate electron/hole-transporter, but that its Pd(II) and Pt(II) complexes are excellent hole- and electron-transport materials respectively, owing to their very small reorganisation energies and relatively large electronic coupling matrix elements or transfer integrals. These results indicate that the complexes are potentially suitable charge transport materials for the construction of organic light emitting diodes (OLEDs). Nevertheless, the results also revealed a higher NLO activity for L than its metal complexes. Interestingly, the first and second hyperpolarizabilities, along with some computed NLO properties of both L and its complexes are found to be remarkably higher than those of the prototypical push–pull molecule, para-nitroaniline. Accordingly, these compounds are potential candidates for the fabrication of optoelectronic and photonic devices for second- and third-order NLO applications. Summarily, metal chelation is found to enhance the charge transport properties in some cases, and to slightly diminish NLO response of L in all cases investigated.     

插入电荷控制层对蓝色OLED发光性能的提高

用蓝色有机荧光材料N⁶,N⁶,N¹²,N¹²-tetrap-tolylchrysene-6,12-diamine （DNCA）作为发光层,在发光层中间以及发光层与电子传输层之间插入2-methyl-9,10-di（2-napthyl）anthracene （MADN） 和9,10-di（2-naphthyl）anthracene （ADN） 作为电荷控制层,制备了结构为ITO/NPB（40 nm）/DNCA（15 nm）/MADN（3 nm）/DNCA（15 nm）/ADN（3 nm）/Bphen（30 nm）/LiF（0.8 nm）/Al（120 nm）的蓝色有机电致发光器件（OLED）。该器件的最大电流效率和最大亮度分别为5.6 cd/A和23 310 cd/m²。与传统的单发光层器件相比,最大电流效率和最大亮度分别提高了70%和87%。器件发光性能的提高可归结于两个电荷控制层在整个器件中的协同作用。第一电荷控制层MADN的作用主要是将发光层区域分成两个部分,从而扩大了激子在发光层中的复合区域;第二电荷控制层ADN可以有效地将空穴限制在发光层中,避免了激子在电子传输层中形成的无辐射跃迁从而提高了器件的发光性能。     

一种嘧啶铱（Ⅲ）配合物的结构及光电性质研究

合成了一种铱配合物（DFPPM=2-（2,4-二氟苯基）嘧啶,acac=乙酰丙酮）,利用 X 射线单晶衍射仪测定了该化合物的晶体结构。利用紫外-可见吸收光谱、发射光谱对其光物理性质进行研究。结果表明：（DFPPM）₂ Ir（acac）的单晶结构属于三斜晶系,P-1空间群,晶胞参数a=14.444 4（7）nm,b=18.047 9（10）nm,c=19.220 0（9）nm,α=113.115（5）°;,β=90.453（4）°;,γ=90.989（4）°;,V=4 607.0（4）nm³。（DFPPM）₂ Ir（acac）在二氯甲烷溶液中的发射峰为 496 nm。以（DFPPM）₂ Ir（acac）为客体材料,制备了结构为ITO/NPB（40 nm）/CBP：（DFPPM）₂Ir（acac）（质量分数10%,30 nm）/TPBi（15 nm）/Alq₃（50 nm）/Mg：Ag（150 nm,10：1）/Ag（10 nm）的器件,器件的发射峰位于494 nm,最大亮度达到21 400 cd/m²,最大电流效率为12.0 cd/A,最大功率效率为 5.4 lm/W。     

插入电荷控制层对蓝色OLED发光性能的提高

用蓝色有机荧光材料N6,N6,N12,N12-tetrap-tolylchrysene-6,12-diamine(DNCA)作为发光层,在发光层中间以及发光层与电子传输层之间插入2-methyl-9,10-di(2-napthyl)anthracene(MADN)和9,10-di(2-naphthyl)anthracene(ADN)作为电荷控制层,制备了结构为ITO/NPB(40 nm)/DNCA(15 nm)/MADN(3nm)/DNCA(15 nm)/ADN(3 nm)/Bphen(30 nm)/LiF(0.8 nm)/Al(120 nm)的蓝色有机电致发光器件(OLED)。该器件的最大电流效率和最大亮度分别为5.6 cd/A和23 310 cd/m2。与传统的单发光层器件相比,最大电流效率和最大亮度分别提高了70%和87%。器件发光性能的提高可归结于两个电荷控制层在整个器件中的协同作用。第一电荷控制层MADN的作用主要是将发光层区域分成两个部分,从而扩大了激子在发光层中的复合区域;第二电荷控制层ADN可以有效地将空穴限制在发光层中,避免了激子在电子传输层中形成的无辐射跃迁从而提高了器件的发光性能。     

Thermally Activated Delayed Fluorescence Materials: Towards Realization of High Efficiency through Strategic Small Molecular Design

Thermally activated delayed fluorescence (TADF) is one of the most intriguing and promising discoveries towards realization of highly-efficient organic light emitting diodes (OLED) utilizing small molecules as emitters. It has the capability of manifesting all excitons generated during the electroluminescent processes, consequently achieving 100 % of internal quantum efficiency. Since the report of the first efficient OLED based on a TADF small molecule in 2012 by Adachi et al., the quest for optimal TADF materials for OLED application has never stopped. Various TADF molecules bearing different design concepts and strategies have been designed and produced, with the aim to boost the overall performances of corresponding OLEDs. In this minireview, the general principles of TADF molecular design based on three basic categories of TADF species: twisted intramolecular charge transfer (TICT), through-space charge transfer (TSCT) and multi-resonance induced TADF (MR-TADF) are discussed in detail. Several key aspects with respect to each category, as well as some effective methods to enhance the efficiency of TADF materials and corresponding OLEDs from the molecular engineering perspectives, are summarized and discussed to exhibit a general landscape of TADF molecular design to a wide variety of scientific researchers within this particular disciplinary area.     

Organic Light-Emitting Diodes based on Benzo[q]quinoline Derivatives

Abstract

In this study, we synthesized two emitting materials based on benzo[q]quinoline derivatives. OLED devices using these materials were facricated in the following sequence;ITO(180nm)/4,4',4''-Tris[2-naphthyl(phenyl)amino]triphenylamine(2-TNATA)(30nm)/N,N'-di(1-naphthyl)-N,N'-diphenyl-(1,1'-biphenyl)-4,4'-diamine(NPB)(20nm)/Emitting materials(30nm)/4,7-diphenyl-1,10-phenanthroline (Bphen)(30nm)/Liq(2nm)/Al(100nm). Particularly, a device using 2,4-di(naphtalene-1-yl)benzo[q]quinoline as an emitter exhibited the efficient emission with a luminous efficiency, a power efficiency, and exteranl quantum efficiency of, and the CIE coordinates of 2.91cd/A, 0.99lm/W, 0.90% at 20mA/cm², and (0.33, 0.55) at 1000cd/m², respectively. Interestingly, emissions from electromers and electroplexes were shown to be crucial role in electroluminescences from benzo[q]quinoline derivatives     

银铝共掺ZnS高效电子传输层的制备与特性

从量子力学角度分析银铝共掺硫化锌可以作为高效电子传输层材料,从理论上计算出杂质原子的波尔半径,对于银铝共掺硫化锌作为高效的电子传输层的最佳厚度给出了理论参考值。利用银铝共掺硫化锌作为电子传输层,制备了结构为ITO/NPB/Alq3/ZnS∶Ag-Al(x)/PBD/Al的有机电致发光器件,分析了不同厚度的银铝共掺硫化锌电子传输层对器件发光强度的影响,并对共掺硫化锌中载流子传输机制进行了分析。实验发现共掺硫化锌具有良好的空穴阻挡和电子传输性能。当银铝共掺硫化锌电子传输层厚度为8 nm时,器件的相对发光强度和电致发光强度相对于没有电子传输层的器件分别增加了430倍和130倍,器件的阈值电压也降低了4 V。与纯硫化锌作为电子传输层器件相比,相对发光强度提高3倍。     

二咔唑四苯乙烯多功能发光化合物的合成与性能

合成了一种新型的具有压致荧光变色效应的聚集诱导增强发光(PAIE)化合物二咔唑四苯乙烯; 通过核磁共振、质谱和元素分析等手段对其进行了结构表征; 利用紫外吸收光谱、荧光发射光谱、热分析和X射线衍射等手段研究了化合物的基本性能. 实验结果表明, 随着水含量的增加, 该化合物溶液荧光强度增强了171倍, 荧光量子产率提高了100倍, 表现出明显的聚集诱导增强发光效应; 在外界因素作用下该化合物固体样品可实现结晶态与无定形态的相互转变. 结晶态的荧光发射波长为450 nm, 无定形态为480 nm, 相差30 nm, 说明该化合物具有明显的压致荧光变色效应; 将该化合物用于制备发光器件, 未经优化的器件亮度达2438 cd/m², 电流效率为2.87 cd/A, 流明效率为1.81 lm/W. 该化合物是一种多功能材料.     

应用交互叠层空穴传输层的高效铕配合物发光二极管

制备了铕配合物有机发光二极管(OLED),为了获得Eu(DBM),bath的特征发射,在器件中引入BCP作为空穴阻挡层。通过引入交互叠层的TPD／m-MTDATA作为空穴传输层,与传统异质结器件相比,最大发光效率及最大发光亮度都有明显提高。其最大发光效率在电流密度为2．8mA/cm^2时达到3cd／A,在电流密度为170mA/cm^2时器件达到最大亮度670cd／cm^2。对BCP空穴阻挡层及TPD／m-MTDATA交互叠层改善器件性能机理亦进行了讨论。     

Highly efficient phosphorescent iridium (III) diazine complexes for OLEDs: Different photophysical property between iridium (III) pyrazine complex and iridium (III) pyrimidine complex

The synthesis and luminescence of four new iridium (III) diazine complexes (1-4) were investigated. HOMO and LUMO energy levels of the complexes were estimated according to the electrochemical performance and the UV-Vis absorption spectra, showing the pyrimidine complexes have a larger increase for the LUMO than the HOMO orbital in comparison with the pyrazine complexes. Several high-efficiency yellow and green OLEDs based on phosphorescent iridium (III) diazine complexes were obtained. The devices emitting yellow light based on 1 with turn-on voltage of 4.1 V exhibited an external quantum efficiency of 13.2% (power efficiency 20.3 lm/W), a maximum current efficiency of 37.3 cd/A. The electroluminescent performance for the green iridium pyrimidine complex of 3 is comparable to that of the iridium pyridine complex (PPY)₂Ir(acac) (PPY = 2-phenylpyridine), which is among the best reported.