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Computational studies on materials for organic light-emitting diodes (OLEDs)

Total Cost €


EC-Contrib. €






Project "CompOLEDs" data sheet

The following table provides information about the project.


Organization address
postcode: 44035

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country France [FR]
 Project website
 Total cost 173˙076 €
 EC max contribution 173˙076 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2015
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2016
 Duration (year-month-day) from 2016-11-01   to  2018-10-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITE DE NANTES FR (NANTES CEDEX 1) coordinator 173˙076.00


 Project objective

Producing light with low energy consumption and low production costs is of vital importance for the lighting industry and also to face major societal challenges, i.e. exploiting energy resources more efficiently. Towards these aims, organic light-emitting diodes (OLEDs) are excellent candidates. This research project, CompOLEDs, aims at the refined understanding, at a molecular level, of the photochemical processes occurring in transition metal (TM) complexes and organic dyes used as phosphors and fluorophores in OLEDs. Hence, herein I propose the computation of the i) photophysical properties, ii) steady-state and dynamic properties and iii) reliable potential energy surfaces, which are mandatory to get insights into the processes occurring after light excitation. The design of photoactive materials with tailored photochemical properties is very often done in a trial-and-error manner. Instead, accurate predictive tools would be highly desirable. Thus, through the results obtained with these novel computational studies I will address current key challenges in OLEDs design, including: i) how to improve the internal and external photoluminescence efficiency and ii) how to fine-tune the emission color, notably to achieve white OLEDs (WOLEDs) and highly-efficient photostable blue emitters. These studies will pave the way to the next generation of OLEDs materials. The synergy of my scientific portfolio with the one of the host institution puts myself and this research project in a unique position to reach these goals. Finally, close cooperation with experimental partners, consisting of synthesizing and characterizing our best emitters candidates, are also proposed in this research programme. These collaborations are foreseen to generate technology transfer, especially in filling the current gaps in the OLED lighting industry and in contributing to the forecast market transfer from phosphors to the so-called third generation of emitters.


year authors and title journal last update
List of publications.
2018 Xu Zhang, Denis Jacquemin, Qian Peng, Zhigang Shuai, Daniel Escudero
General Approach To Compute Phosphorescent OLED Efficiency
published pages: 6340-6347, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.8b00831
The Journal of Physical Chemistry C 122/11 2019-06-13
2018 Denis Jacquemin, Daniel Escudero
Thermal equilibration between excited states or solvent effects: unveiling the origins of anomalous emissions in heteroleptic Ru( ii ) complexes
published pages: 11559-11563, ISSN: 1463-9076, DOI: 10.1039/C8CP01101J
Physical Chemistry Chemical Physics 20/17 2019-06-13
2018 Sylvio Arroliga-Rocha, Daniel Escudero
Facial and Meridional Isomers of Tris(bidentate) Ir(III) Complexes: Unravelling Their Different Excited State Reactivity
published pages: 12106-12112, ISSN: 0020-1669, DOI: 10.1021/acs.inorgchem.8b01675
Inorganic Chemistry 57/19 2019-06-13
2017 Denis Jacquemin, Daniel Escudero
The short device lifetimes of blue PhOLEDs: insights into the photostability of blue Ir( iii ) complexes
published pages: 7844-7850, ISSN: 2041-6520, DOI: 10.1039/C7SC03905K
Chem. Sci. 8/11 2019-06-13
2017 Diego Rota Martir, Daniel Escudero, Denis Jacquemin, David B. Cordes, Alexandra M. Z. Slawin, Herbert A. Fruchtl, Stuart L. Warriner, Eli Zysman-Colman
Homochiral Emissive Λ 8 - and Δ 8 -[Ir 8 Pd 4 ] 16+ Supramolecular Cages
published pages: 14358-14366, ISSN: 0947-6539, DOI: 10.1002/chem.201703273
Chemistry - A European Journal 23/57 2019-06-13
2017 Daniel Escudero, Ivan Duchemin, Xavier Blase, Denis Jacquemin
Modeling the Photochrome–TiO 2 Interface with Bethe–Salpeter and Time-Dependent Density Functional Theory Methods
published pages: 936-940, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.7b00015
The Journal of Physical Chemistry Letters 8/5 2019-06-13

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The information about "COMPOLEDS" are provided by the European Opendata Portal: CORDIS opendata.

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