Understanding the efficiency drooping of the deep blue organometallic phosphors: a computational study of radiative and non-radiative decay rates for triplets

2016 ◽  
Vol 4 (28) ◽  
pp. 6829-6838 ◽  
Author(s):  
Qian Peng ◽  
Qinghua Shi ◽  
Yingli Niu ◽  
Yuanping Yi ◽  
Shaorui Sun ◽  
...  
Keyword(s):  
First Principles ◽  
Radiative Decay ◽  
Computational Study ◽  
Decay Rates ◽  
Iridium Complexes ◽  
P Efficiency ◽  
Molecular Parameters ◽  
Deep Blue ◽  
Blue Phosphorescent

Efficiency drooping in blue phosphorescent iridium complexes has been rationalized through figuring out key molecular parameters to control the radiative and non-radiative rates at the first-principles level.

scholarly journals Inside Cover: The Radiative Decay Rates Tune the Emissive Properties of Ruthenium(II) Polypyridyl Complexes: A Computational Study (Chem. Asian J. 4/2012)

2012 ◽  
Vol 7 (4) ◽  
pp. 626-626
Author(s):  
Daniel Escudero ◽  
Bobby Happ ◽  
Andreas Winter ◽  
Martin D. Hager ◽  
Ulrich S. Schubert ◽  
...  
Keyword(s):  
Radiative Decay ◽  
Computational Study ◽  
Decay Rates ◽  
Polypyridyl Complexes

The Radiative Decay Rates Tune the Emissive Properties of Ruthenium(II) Polypyridyl Complexes: A Computational Study

2012 ◽  
Vol 7 (4) ◽  
pp. 667-671 ◽  
Author(s):  
Daniel Escudero ◽  
Bobby Happ ◽  
Andreas Winter ◽  
Martin D. Hager ◽  
Ulrich S. Schubert ◽  
...  
Keyword(s):  
Radiative Decay ◽  
Computational Study ◽  
Decay Rates ◽  
Polypyridyl Complexes

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

Homoleptic Cyclometalated Dibenzothiophene-NHC-Iridium(III) Complexes for Efficient Blue Phosphorescent Organic Light-Emitting Diodes

2021 ◽  
Author(s):  
Bo-Sun Yun ◽  
So-Yoen Kim ◽  
Jin-Hyoung Kim ◽  
Ho-Jin Son ◽  
Sang Ook Kang
Keyword(s):  
Light Emitting Diodes ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Emission Efficiency ◽  
Deep Blue ◽  
Organic Light ◽  
Blue Phosphorescent

The NHC-Ir complexes f-IrSiPr, m-IrSiPr, and m-IrSMe, in which a dibenzothiophene (DBT) moiety is used to increase the emission efficiency for deep-blue phosphorescence, were synthesized and compared with the dibenzofuran...

scholarly journals A Ternary Map of Ni–Mn–Ga Heusler Alloys from Ab Initio Calculations

Metals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 973
Author(s):  
Yulia Sokolovskaya ◽  
Olga Miroshkina ◽  
Danil Baigutlin ◽  
Vladimir Sokolovskiy ◽  
Mikhail Zagrebin ◽  
...  
Keyword(s):  
First Principles ◽  
Predictive Power ◽  
Computational Study ◽  
Heusler Alloys ◽  
Functional Materials ◽  
Ternary Diagram ◽  
Compositional Stability ◽  
Theoretical Predictions ◽  
Simultaneous Stability ◽  
Tetragonal Martensite

In the search for new magnetic functional materials, non-stoichiometric compounds remain a relatively unexplored territory. While experimentalists create new compositions looking for improved functional properties, their work is not guided by systematic theoretical predictions. Being designed for perfect periodic crystals, the majority of first-principles approaches struggle with the concept of a non-stoichiometric system. In this work, we attempt a systematic computational study of magnetic and structural properties of Ni–Mn–Ga, mapped onto ternary composition diagrams. Compositional stability was examined using the convex hull analysis. We show that the cubic austenite has its stability region close to the stoichiometric Ni2MnGa, in agreement with experimental data, while the tetragonal martensite spreads its stability over a wider range of Mn and Ni contents. The unstable compositions in both austenite and martensite states are located in the Ga-rich corner of the ternary diagram. We note that simultaneous stability of the austenite and martensite should be considered for potentially stable compounds suitable for synthesis. The majority of compounds are predicted to be ferrimagnetically ordered in both austenitic and martensitic states. The methodology used in this work is computationally tractable, yet it delivers some predictive power. For experimentalists who plan to synthesize stable Ni–Mn–Ga compounds with ferromagnetic order, we narrow the target compositional range substantially.

Radiative decay rates in LaF3:Dy3+

1979 ◽  
Vol 63 (1) ◽  
pp. 90-92 ◽  
Author(s):  
H. Jagannath ◽  
A. Sivaram ◽  
D. Ramachandra Rao ◽  
P. Venkateswarlu
Keyword(s):  
Radiative Decay ◽  
Decay Rates

New blue phosphorescent iridium complexes for OLEDs

2012 ◽  
Vol 20 (1) ◽  
pp. 70 ◽  
Author(s):  
Michelle Groarke ◽  
Sven Andresen ◽  
Jenny O'Connell ◽  
Tadahiko Hirai ◽  
Karl Weber ◽  
...  
Keyword(s):  
Iridium Complexes ◽  
Blue Phosphorescent

scholarly journals Experimental and theoretical radiative decay rates for highly excited ruthenium atomic levels and the solar abundance of ruthenium

2009 ◽  
Vol 396 (4) ◽  
pp. 2124-2132 ◽  
Author(s):  
V. Fivet ◽  
P. Quinet ◽  
P. Palmeri ◽  
É. Biémont ◽  
M. Asplund ◽  
...  
Keyword(s):  
Radiative Decay ◽  
Decay Rates ◽  
Solar Abundance
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