Quantum-chemical design of host materials for full-color triplet emission

Igor Avilov; Philippe Marsal; Jean Luc Brédas; David Beljonne

doi:10.1002/adma.200400402

Quantum-chemical design of host materials for full-color triplet emission

Igor Avilov, Philippe Marsal, Jean Luc Brédas, David Beljonne

Research output: Contribution to journal › Article › peer-review

104 Scopus citations

Abstract

The design of molecular hosts suitable for efficient color-tunable triplet emission was investigated using density functional theory (DFT). The influence of molecular topology on the triplet excited-state properties were observed using carbazole (CBZ) and spiro building blocks. The host materials suitable for blue-light-emitting devices can be designed by interconnecting CBZ and spiro monomers through their meta (3,6) positions. A series of oligomers substituted with electroactive groups on side fluorene moieties of their spiro units was also investigated. The results show that lowest triplet state of oligomers with interconnections in meta positions is localized on side segments.

Original language	English (US)
Pages (from-to)	1624-1629
Number of pages	6
Journal	Advanced Materials
Volume	16
Issue number	18
DOIs	https://doi.org/10.1002/adma.200400402
State	Published - Sep 16 2004
Externally published	Yes

ASJC Scopus subject areas

General Materials Science
Mechanics of Materials
Mechanical Engineering

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10.1002/adma.200400402

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title = "Quantum-chemical design of host materials for full-color triplet emission",

abstract = "The design of molecular hosts suitable for efficient color-tunable triplet emission was investigated using density functional theory (DFT). The influence of molecular topology on the triplet excited-state properties were observed using carbazole (CBZ) and spiro building blocks. The host materials suitable for blue-light-emitting devices can be designed by interconnecting CBZ and spiro monomers through their meta (3,6) positions. A series of oligomers substituted with electroactive groups on side fluorene moieties of their spiro units was also investigated. The results show that lowest triplet state of oligomers with interconnections in meta positions is localized on side segments.",

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AU - Avilov, Igor

AU - Marsal, Philippe

AU - Brédas, Jean Luc

AU - Beljonne, David

PY - 2004/9/16

Y1 - 2004/9/16

N2 - The design of molecular hosts suitable for efficient color-tunable triplet emission was investigated using density functional theory (DFT). The influence of molecular topology on the triplet excited-state properties were observed using carbazole (CBZ) and spiro building blocks. The host materials suitable for blue-light-emitting devices can be designed by interconnecting CBZ and spiro monomers through their meta (3,6) positions. A series of oligomers substituted with electroactive groups on side fluorene moieties of their spiro units was also investigated. The results show that lowest triplet state of oligomers with interconnections in meta positions is localized on side segments.

AB - The design of molecular hosts suitable for efficient color-tunable triplet emission was investigated using density functional theory (DFT). The influence of molecular topology on the triplet excited-state properties were observed using carbazole (CBZ) and spiro building blocks. The host materials suitable for blue-light-emitting devices can be designed by interconnecting CBZ and spiro monomers through their meta (3,6) positions. A series of oligomers substituted with electroactive groups on side fluorene moieties of their spiro units was also investigated. The results show that lowest triplet state of oligomers with interconnections in meta positions is localized on side segments.

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ER -

Quantum-chemical design of host materials for full-color triplet emission

Abstract

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