Theoretical Description of the Geometry, Electronic Structure and Reactivity Analysis for a Set ofTris-Chelates with Application in Organic Light Emitting Diodes

2008 ◽  
Vol 55 (3) ◽  
pp. 535-542 ◽  
Author(s):  
Ricardo Vivas-Reyes ◽  
Francisco Núñez-Zarur ◽  
Angélica Padilla
Keyword(s):  
Electronic Structure ◽  
Light Emitting Diodes ◽  
Theoretical Description ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Organic Light

The study on two kinds of spiro systems for improving the performance of host materials in blue phosphorescent organic light-emitting diodes

2015 ◽  
Vol 3 (35) ◽  
pp. 9053-9056 ◽  
Author(s):  
Xiang-Yang Liu ◽  
Feng Liang ◽  
Lei Ding ◽  
Shou-Cheng Dong ◽  
Qian Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Light Emitting Diodes ◽  
Photophysical Properties ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Organic Light ◽  
Host Materials ◽  
Blue Phosphorescent

The introduction of spiro-acridine-fluorene (SAF) can affect the electronic structure of the whole molecule, which made SAF-based materials exhibit totally different photophysical properties from conventional spirobifluorene-based 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.

scholarly journals On the Inverted Singlet-Triplet Gaps and Their Relevance to Organic Light-Emitting Diodes

2019 ◽  
Author(s):  
Piotr de Silva
Keyword(s):  
Electronic Structure ◽  
Light Emitting Diodes ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Structure Theory ◽  
Substantial Contribution ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Organic Light

The basic design principle for emitters exhibiting thermally activated delayed fluorescence (TADF) is the minimization of the singlet-triplet gap. While typically this gap is positive, a possible inversion of states has been proposed as a pathway to improve the efficiency of organic light-emitting diodes. Despite the efforts to design such emitters, there are very few reports indicating that it is at all possible. We analyze the problem of gap inversion from the perspective of the electronic structure theory. The key result is that inversion is possible but requires a substantial contribution of double excitations and that commonly used cheap electronic structure methods would fail to predict it.

scholarly journals On the Inverted Singlet-Triplet Gaps and Their Relevance to Organic Light-Emitting Diodes

2019 ◽  
Author(s):  
Piotr de Silva
Keyword(s):  
Electronic Structure ◽  
Light Emitting Diodes ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Structure Theory ◽  
Substantial Contribution ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Organic Light

The basic design principle for emitters exhibiting thermally activated delayed fluorescence (TADF) is the minimization of the singlet-triplet gap. While typically this gap is positive, a possible inversion of states has been proposed as a pathway to improve the efficiency of organic light-emitting diodes. Despite the efforts to design such emitters, there are very few reports indicating that it is at all possible. We analyze the problem of gap inversion from the perspective of the electronic structure theory. The key result is that inversion is possible but requires a substantial contribution of double excitations and that commonly used cheap electronic structure methods would fail to predict it.

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