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Theoretical design of phosphorescence parameters for organic electro-luminescence devices based on iridium complexes
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- Minaev, Boris (författare)
- KTH,Teoretisk kemi
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi
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De Angelis, Filippo (författare)
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(creator_code:org_t)
- Elsevier BV, 2009
- 2009
- Engelska.
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Ingår i: Chemical Physics. - : Elsevier BV. - 0301-0104 .- 1873-4421. ; 358:3, s. 245-257
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Tithe-dependent density functional theory with quadratic response methodology is used in order to calculate and compare spin-orbit coupling effects and the main mechanism of phosphorescence of the neutral Ir(ppy)(3) and cationic [Ir(bpy)(3)](3+) tris-iridium compounds, [Ir(ppy)(2)(bpy)](+) and [Ir(2-phenylpyridine)(2)(4,4'-tert-butyl-2,2'-bipyridine](+) complexes, including also the recently synthesised [Ir(2-phenylpyridine)(2)(4,4'-dimethylamino-2,2'-bipyridine](+) and [Ir(2,4-difluorophenylpyridine)(2)(4,4'-dimethylamino-2,2'-bipyridine](+) dyes, where ppy = 2-phenylpyridine and bpy = 2,2'-bipyridine ligands. Comparison with the symmetric, lighter and more studied [Ru(bpy)(3)](2+) and [Rh(bpy)(3)](3+) complexes is also resented. Variations in lifetimes for Ir(ppy)(3) and [Ir(bpy)(3)](3+) dyes as well as for the mixed cationic complexes are well reproduced by the quadratic response method. All the ortho-metalated iridium compounds exhibit strong phosphorescence, which is used in organic light-emitting diodes (OLEDs) to overcome the efficiency limit imposed by the formation of triplet excitons. The results from the first principle theoretical analysis of phosphorescence have helped to clarify the connections between the main features of electronic structure and the photo-physical properties of the studied heavy organometallic OLED materials.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- Time-dependent density functional theory
- Quadratic response
- Organic light emitting diodes
- Phosphorescence
- Physical chemistry
- Fysikalisk kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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