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 are promising for the use as blue emitters in organic light-emitting diodes. Exciton transfer between such organometallic complexes is investigated using time-dependent density functional theory calculations. Casida's equation is solved to st...
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Online Access: | https://dx.doi.org/10.5281/zenodo.8386049 https://zenodo.org/doi/10.5281/zenodo.8386049 |
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ftdatacite:10.5281/zenodo.8386049 2024-03-31T07:54:51+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 2024 https://dx.doi.org/10.5281/zenodo.8386049 https://zenodo.org/doi/10.5281/zenodo.8386049 unknown Zenodo https://dx.doi.org/10.5281/zenodo.10605154 https://dx.doi.org/10.5281/zenodo.8386050 Open Access GNU General Public License v2.0 or later https://www.gnu.org/licenses/old-licenses/gpl-2.0-standalone.html gpl-2.0+ info:eu-repo/semantics/openAccess time-dependent density functional theory exciton dynamics OLED dataset Dataset 2024 ftdatacite https://doi.org/10.5281/zenodo.838604910.5281/zenodo.1060515410.5281/zenodo.8386050 2024-03-04T11:34:09Z N-heterocyclic carbene (NHC) iridium (III) complexes are promising for the use as blue emitters in organic light-emitting diodes. Exciton transfer between such organometallic complexes is investigated using time-dependent density functional theory calculations. Casida's equation is 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 coupling and is applied to investigate triplet excitations. Real-time propagation as implemented in the Octopus code is used to simulate exciton dynamics in an emitter dimer and to extract the 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. ... Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
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ftdatacite |
language |
unknown |
topic |
time-dependent density functional theory exciton dynamics OLED |
spellingShingle |
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 are promising for the use as blue emitters in organic light-emitting diodes. Exciton transfer between such organometallic complexes is investigated using time-dependent density functional theory calculations. Casida's equation is 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 coupling and is applied to investigate triplet excitations. Real-time propagation as implemented in the Octopus code is used to simulate exciton dynamics in an emitter dimer and to extract the 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 |
Dataset |
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 |
2024 |
url |
https://dx.doi.org/10.5281/zenodo.8386049 https://zenodo.org/doi/10.5281/zenodo.8386049 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://dx.doi.org/10.5281/zenodo.10605154 https://dx.doi.org/10.5281/zenodo.8386050 |
op_rights |
Open Access GNU General Public License v2.0 or later https://www.gnu.org/licenses/old-licenses/gpl-2.0-standalone.html gpl-2.0+ info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.838604910.5281/zenodo.1060515410.5281/zenodo.8386050 |
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1795036105274294272 |