Density functional study on electronic structures and reactivity in methyl-substituted chelates used in organic light-emitting diodes

2009 ◽  
pp. NA-NA
Author(s):  
Francisco Núñez-Zarur ◽  
Eduardo Arguello ◽  
Ricardo Vivas-Reyes
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Light Emitting Diodes ◽  
Organic Light Emitting Diodes ◽  
Functional Study ◽  
Density Functional Study ◽  
Light Emitting ◽  
Organic Light

The photophysical properties and electronic structures of bis[1]benzothieno[6,7-d:6′,7′-d′]benzo[1,2-b:4,5-b′]dithiophene (BBTBDT) derivatives as hole-transporting materials for organic light-emitting diodes (OLEDs)

2019 ◽  
Vol 43 (40) ◽  
pp. 15899-15909 ◽  
Author(s):  
Mohamed Bourass ◽  
Najia Komiha ◽  
Oum Keltoum Kabbaj ◽  
Nuha Wazzan ◽  
Mourad Chemek ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Light Emitting Diodes ◽  
Photophysical Properties ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Organic Light ◽  
Hole Transporting ◽  
Hole Transporting Materials

The compounds with the D–π–A structure are found to be good candidates for blue-emitting materials.

scholarly journals Theoretical Investigation on Electronic Structure and Photophysical Properties of a Series of Mixed-Carbene Cyclometalated Iridium(III) Complexes With Different Ancillary Ligand Applied in Phosphorescent Organic Light-Emitting Diodes

2021 ◽  
Author(s):  
Tong Chen ◽  
Deming Han ◽  
Lihui Zhao ◽  
Bao Wang ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Light Emitting Diodes ◽  
Photophysical Properties ◽  
Organic Light Emitting Diodes ◽  
Ancillary Ligand ◽  
Functional Theory ◽  
Light Emitting ◽  
Organic Light

Abstract By using density functional theory (DFT) and time-dependent density functional theory (TDDFT), the geometrical structure, electronic structure and photophysical properties of a series of mixed-carbene cyclometalated iridium(III) complexes with different ancillary ligand have been explored. The frontier molecular orbital (FMO) components and energy levels for all studied complexes have been investigated. The lowest lying absorptions were calculated to be at 327, 322, 333, 332 and 332 nm for these complexes, which have the transition configuration of HOMO→LUMO. The lowest energy emissions for these complexes are localized at 413, 399, 498, 418 and 415 nm, respectively, simulated in CH2Cl2 medium at the M062X level. One complex designed could possess the largest radiative decay rate (kr) value and be a potential candidate for blue emitters in organic light-emitting diodes (OLEDs). The theoretical study can provide a useful guidance for design and synthesis of new iridium(III) complexes in phosphorescent materials.

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