Theoretical studies on the photophysical properties of some Iridium (III) complexes used for OLED

• DFT/TDDFT studies are performed on some Ir(III)-based OLED materials.
• Ground and excited state geometries are investigated.
• Absorption and emission properties are studied in detail.
• Effect of functionalization on the emission spectra is studied.
• Some better OLED material with deeper blue emissions are predicted.

The structural and photophysical properties of four heteroleptic Iridium (III) complexes, based on 1-phenylpyrazole ligand, have been investigated theoretically. The effect of chemical substitution on the absorption and the emission spectra of the complexes has been studied and compared with the experimental data. We observe a significant structural change in the lowest triplet excited state as compared to the ground singlet state. We compute the emission wavelength of the complexes by considering the spin-orbit coupling. Using these understandings, we predict two new complexes having deeper blue emission which are supposed to be better efficient OLED materials.

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