Spectroscopic characteristics of complexes of Cu[I] ion with halogens synthesized by the TDDFT/CAM-B3LYP method are studied. It is shown that S0 → S1 and S0 → T1 electronic transitions are excitations with charge transfer. In this case, the electronic transitions proceed from the HOMO, HOMO-1 and HOMO-2 localized on halogen atoms to the LUMO localized on a ligand. The matrix elements of spin-orbit interaction are calculated using the single-electron operator (HSO). Based on these compounds, the organic light emitting diodes have been created. Their current–voltage and current-brightness characteristics are investigated.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 3–8, September, 2015.
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Valiev, R.R., Minaev, B.F., Gadirov, R.M. et al. Electroluminescence of Halogen Complexes with Monovalent Copper: OLED Devices and DFT Modeling. Russ Phys J 58, 1205–1211 (2016). https://doi.org/10.1007/s11182-016-0633-y
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DOI: https://doi.org/10.1007/s11182-016-0633-y