First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes
N-heterocyclic carbene (NHC) iridium (III) complexes arepromising for the use as blue emitters in organic light-emitting diodes. Exciton transfer betweensuch organometallic complexes isinvestigated using time-dependent density functional theory calculations. Casida's equationis solved to study...
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ftzenodo:oai:zenodo.org:8386050 2024-09-15T18:28:57+00:00 First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes Lebedeva, Irina V. Jornet-Somoza, Joaquim 2023-09-28 https://doi.org/10.5281/zenodo.8386050 unknown Zenodo https://zenodo.org/communities/eu https://doi.org/10.5281/zenodo.8386049 https://doi.org/10.5281/zenodo.8386050 oai:zenodo.org:8386050 info:eu-repo/semantics/openAccess time-dependent density functional theory exciton dynamics OLED info:eu-repo/semantics/other 2023 ftzenodo https://doi.org/10.5281/zenodo.838605010.5281/zenodo.8386049 2024-07-26T07:23:03Z N-heterocyclic carbene (NHC) iridium (III) complexes arepromising for the use as blue emitters in organic light-emitting diodes. Exciton transfer betweensuch organometallic complexes isinvestigated using time-dependent density functional theory calculations. Casida's equationis solved to study absorption and emission of the neutral and charged complexes using the ORCA package. The Sternheimer equation implemented in the Octopus code is extended to take into account spin-orbit couplingand is appliedto investigatetriplet excitations. Real-time propagation as implemented in the Octopus code is used to simulate exciton dynamics in anemitter dimer and to extractthe exciton coupling via explicit integration of transition densities. The version of the Octopus code used for the solution of the Sterhneimer equation with account of spin-orbit coupling is enclosed. The authors thank the financial support from the EU-H2020 project ``MOSTOPHOS" (n. 646259). JJS gratefully acknowledges the funding from the European Union Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 795246-StrongLights. Other/Unknown Material Orca Zenodo |
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time-dependent density functional theory exciton dynamics OLED |
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time-dependent density functional theory exciton dynamics OLED Lebedeva, Irina V. Jornet-Somoza, Joaquim First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes |
topic_facet |
time-dependent density functional theory exciton dynamics OLED |
description |
N-heterocyclic carbene (NHC) iridium (III) complexes arepromising for the use as blue emitters in organic light-emitting diodes. Exciton transfer betweensuch organometallic complexes isinvestigated using time-dependent density functional theory calculations. Casida's equationis solved to study absorption and emission of the neutral and charged complexes using the ORCA package. The Sternheimer equation implemented in the Octopus code is extended to take into account spin-orbit couplingand is appliedto investigatetriplet excitations. Real-time propagation as implemented in the Octopus code is used to simulate exciton dynamics in anemitter dimer and to extractthe exciton coupling via explicit integration of transition densities. The version of the Octopus code used for the solution of the Sterhneimer equation with account of spin-orbit coupling is enclosed. The authors thank the financial support from the EU-H2020 project ``MOSTOPHOS" (n. 646259). JJS gratefully acknowledges the funding from the European Union Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 795246-StrongLights. |
format |
Other/Unknown Material |
author |
Lebedeva, Irina V. Jornet-Somoza, Joaquim |
author_facet |
Lebedeva, Irina V. Jornet-Somoza, Joaquim |
author_sort |
Lebedeva, Irina V. |
title |
First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes |
title_short |
First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes |
title_full |
First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes |
title_fullStr |
First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes |
title_full_unstemmed |
First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes |
title_sort |
first-principles simulations of exciton transfer between n-heterocyclic carbene iridium (iii) complexes in blue organic light-emitting diodes |
publisher |
Zenodo |
publishDate |
2023 |
url |
https://doi.org/10.5281/zenodo.8386050 |
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Orca |
genre_facet |
Orca |
op_relation |
https://zenodo.org/communities/eu https://doi.org/10.5281/zenodo.8386049 https://doi.org/10.5281/zenodo.8386050 oai:zenodo.org:8386050 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.838605010.5281/zenodo.8386049 |
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1810470368655179776 |