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Electroluminescence of halogen complexes with monovalent copper: oled devices and DFT modeling R. R. Valiev, B. F. Minaev, R. M. Gadirov [et.al.]

Contributor(s): Valiev, Rashid R | Gadirov, Ruslan M | Nikonova, Elena N | Solodova, Tatyana A | Nikonov, Sergej Yu | Bushuev, Mark B | Kopylova, Tatyana N | Minaev, Boris FMaterial type: ArticleArticleSubject(s): электролюминесценция | одновалентная медь | DFT-моделирование | B3LYP | ОСИДGenre/Form: статьи в журналах Online resources: Click here to access online In: Russian physics journal Vol. 58, № 9. P. 1205-1211Abstract: 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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Библиогр.: 26 назв.

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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