Accurate Vapor Pressure Prediction for Large Organic Molecules: Application to Materials Utilized in Organic Light-Emitting Diodes

2020 ◽  
Vol 16 (9) ◽  
pp. 5845-5851
Author(s):  
Alexander V. Yakubovich ◽  
Won-Joon Son ◽  
Ohyun Kwon ◽  
Hyeonho Choi ◽  
Byoungki Choi ◽  
...  
Keyword(s):  
Vapor Pressure ◽  
Organic Molecules ◽  
Light Emitting Diodes ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Organic Light

scholarly journals Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

2021 ◽  
Author(s):  
Lupeng Yang ◽  
Joshua Horton ◽  
Michael C. Payne ◽  
Thomas Penfold ◽  
Daniel Cole
Keyword(s):  
Potential Energy Surfaces ◽  
Organic Molecules ◽  
Light Emitting Diodes ◽  
Force Fields ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Quantum Mechanical ◽  
Light Emitting ◽  
Organic Light ◽  
Electronically Excited

<div><div><div><p>Combined molecular dynamics (MD) and quantum mechanics (QM) simulation procedures have gained popularity in modelling the spectral properties of functional organic molecules. However, the potential energy surfaces used to propagate long-time scale dynamics in these simulations are typically described using general, transferable force fields designed for organic molecules in their electronic ground states. These force fields do not typically include spectroscopic data in their training, and importantly there is no general protocol for including changes in geometry or intermolecular interactions with the environment that may occur upon electronic excitation. In this work, we show that parameters tailored for thermally activated delayed fluorescence (TADF) emitters used in organic light emitting diodes (OLEDs), in both their ground and electronically excited states, can be readily derived from a small number of QM calculations using the QUBEKit (QUantum mechanical BEspoke toolKit) software, and improve the overall accuracy of these simulations.</p></div></div></div>

Thermally activated delayed fluorescence materials with aggregation-induced emission properties: A QM/MM study

2021 ◽  
Author(s):  
Zhuangzhuang Wei ◽  
Shiyun Lin ◽  
Tao Zuo ◽  
Qikai Li ◽  
Shanshan Jiang ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Light Emitting Diodes ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Aggregation Induced Emission ◽  
Thermally Activated ◽  
Organic Light ◽  
Potential Applications

Organic molecules with thermally activated delayed fluorescence (TADF) and aggregation induced emission (AIE) properties have attracted increasing research interests due to their great potential applications in organic light emitting diodes...

Spatially selective flash sublimation of small organic molecules for organic light-emitting diodes and display applications

2003 ◽  
Vol 82 (16) ◽  
pp. 2712-2714 ◽  
Author(s):  
E. Becker ◽  
T. Riedl ◽  
T. Dobbertin ◽  
D. Schneider ◽  
D. Heithecker ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Light Emitting Diodes ◽  
Organic Light Emitting Diodes ◽  
Small Organic Molecules ◽  
Light Emitting ◽  
Organic Light

Organic Light - Emitting Diodes and their Applications

2014 ◽  
Vol 357 ◽  
pp. 29-93 ◽  
Author(s):  
V.K. Chandra ◽  
B.P. Chandra ◽  
Piyush Jha
Keyword(s):  
Quantum Efficiency ◽  
Organic Material ◽  
Organic Molecules ◽  
Light Emitting Diodes ◽  
Internal Quantum Efficiency ◽  
Charge Carriers ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Organic Light ◽  
Triplet Excitons

Organic light emitting diodes (OLEDs) have been the focus of intense study since the late 1980s, when the low voltage organic electroluminescence in small organic molecules such as Alq3, and large organic molecules such as polymers (PPV), was reported. Since that time, research has continued to demonstrate the potential of OLEDs as viable systems for displays and eco-friendly lighting applications. OLEDs offer full colour display, reduced manufacturing cost, larger viewing angle, more flexible, lower power consumption, better contrast, slimmer, etc. which help in replacing the other technologies such as LCD. The operation of OLEDs involves injection of charge carriers into organic semiconducting layers, recombination of charge carriers, formation of singlet and triplet excitons, and emission of light during decay of excitons. The maximum internal quantum efficiency of fluorescent OLEDs consisting of the emissive layer of fluorescent organic material is 25% because in this case only the 25% singlet excitons can emit light. The maximum internal quantum efficiency of phosphorescent OLEDs consisting of the emissive layer of fluorescent organic material mixed with phosphorescent material of heavy metal complexes such as platinum complexes, iridium complexes, etc. is nearly 100% because in this case both the 25% singlet excitons and 75% triplet excitons emit light. Recently, a new class of OLEDs based on thermally activated delayed fluorescence (TADF) has been reported, in which the energy gap between the singlet and triplet excited states is minimized by design, thereby promoting highly efficient spin up-conversion from non-radiative triplet states to radiative singlet states while maintaining high radiative decay rates of more than 106decays per second. These molecules harness both singlet and triplet excitons for light emission through fluorescence decay channels and provides an intrinsic fluorescence efficiency in excess of 90 per cent and a very high external electroluminescence efficiency of more than 19 per cent, which is comparable to that achieved in high-efficiency phosphorescence-based OLEDs.The OLED technology can be used to make screens large enough for laptop, cell phones, desktop computers, televisions, etc. OLED materials could someday be applied to plastic and other materials to create wall-size video panels, roll-up screens for laptops, automotive displays, and even head wearable displays. Presently, the OLEDs are opening up completely new design possibilities for lighting in the world of tomorrow whereby the offices and living rooms could be illuminated by lighting panels on the ceiling. The present paper describes the salient features of OLEDs and discusses the applications of OLEDs in displays and solid state lighting devices. Finally, the challenges in the field of OLEDs are explored. Contents of Paper

scholarly journals Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

2021 ◽  
Author(s):  
Lupeng Yang ◽  
Joshua Horton ◽  
Michael C. Payne ◽  
Thomas Penfold ◽  
Daniel Cole
Keyword(s):  
Potential Energy Surfaces ◽  
Organic Molecules ◽  
Light Emitting Diodes ◽  
Force Fields ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Quantum Mechanical ◽  
Light Emitting ◽  
Organic Light ◽  
Electronically Excited

<div><div><div><p>Combined molecular dynamics (MD) and quantum mechanics (QM) simulation procedures have gained popularity in modelling the spectral properties of functional organic molecules. However, the potential energy surfaces used to propagate long-time scale dynamics in these simulations are typically described using general, transferable force fields designed for organic molecules in their electronic ground states. These force fields do not typically include spectroscopic data in their training, and importantly there is no general protocol for including changes in geometry or intermolecular interactions with the environment that may occur upon electronic excitation. In this work, we show that parameters tailored for thermally activated delayed fluorescence (TADF) emitters used in organic light emitting diodes (OLEDs), in both their ground and electronically excited states, can be readily derived from a small number of QM calculations using the QUBEKit (QUantum mechanical BEspoke toolKit) software, and improve the overall accuracy of these simulations.</p></div></div></div>

scholarly journals The theory of thermally activated delayed fluorescence for organic light emitting diodes

2018 ◽  
Vol 54 (32) ◽  
pp. 3926-3935 ◽  
Author(s):  
T. J. Penfold ◽  
F. B. Dias ◽  
A. P. Monkman
Keyword(s):  
Recent Progress ◽  
Organic Molecules ◽  
Light Emitting Diodes ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Highly Efficient ◽  
Organic Light

The recent progress in the theory of organic molecules exhibiting thermally activated delayed fluorescence (TADF) is discussed with a particular focus upon their application in highly efficient purely organic light emitting diodes (OLEDs).

Recent advances in circularly polarized electroluminescence based on organic light-emitting diodes

2020 ◽  
Vol 49 (5) ◽  
pp. 1331-1343 ◽  
Author(s):  
Da-Wei Zhang ◽  
Meng Li ◽  
Chuan-Feng Chen
Keyword(s):  
Metal Complexes ◽  
Conjugated Polymers ◽  
Organic Molecules ◽  
Light Emitting Diodes ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Circularly Polarized ◽  
Organic Light ◽  
Recent Advances

This review summarizes the recent advances in CP-OLEDs based on chiral conjugated polymers, chiral metal complexes, and chiral simple organic molecules.

Small organic molecules based on oxazole/thiazole with excellent performances in green and red phosphorescent organic light-emitting diodes

RSC Advances ◽  
2016 ◽  
Vol 6 (57) ◽  
pp. 51575-51582 ◽  
Author(s):  
Guojian Tian ◽  
Xiang Wei ◽  
Ning Xiang ◽  
Jinhai Huang ◽  
Jin Cao ◽  
...  
Keyword(s):  
Current Efficiency ◽  
Organic Molecules ◽  
Light Emitting Diodes ◽  
Organic Light Emitting Diodes ◽  
Small Organic Molecules ◽  
Light Emitting ◽  
Organic Light ◽  
Host Materials ◽  
Maximum Current

Four small organic host materials based on oxazole/thiazole have been synthesized and fully characterized. The best performance of compound 2d was a maximum current efficiency of 50.7 cd A−1 for green device and a maximum current efficiency of 18.7 cd A−1 for red device.

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