First-principles simulations of exciton transfer between N-heterocyclic carbene iridium (III) complexes in blue organic light-emitting diodes ...

• Main Authors: Lebedeva, Irina V., Jornet-Somoza, Joaquim
• Format: Dataset
• Language: unknown
• Published: Zenodo 2024
• Subjects: time-dependent density functional theory; exciton dynamics; OLED; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.10605154; https://zenodo.org/doi/10.5281/zenodo.10605154

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. ...