Correlated Triplet Pair Formation Activated by Geometry Relaxation in Directly Linked Tetracene Dimer (5,5′-Bitetracene) | Zendy

Katsuyuki Shizu | Zendy; Chihaya Adachi | Zendy; Hironori Kaji | Zendy

Open Access

Correlated Triplet Pair Formation Activated by Geometry Relaxation in Directly Linked Tetracene Dimer (5,5′-Bitetracene)

Author(s) -

Katsuyuki Shizu,

Chihaya Adachi,

Hironori Kaji

Publication year - 2020

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.0c04809

Subject(s) - tetracene , singlet fission , intramolecular force , oled , relaxation (psychology) , excited state , singlet state , dimer , materials science , triplet state , chemistry , photochemistry , molecular physics , computational chemistry , atomic physics , nanotechnology , physics , stereochemistry , anthracene , psychology , social psychology , organic chemistry , layer (electronics)

Singlet fission (SF) materials have the potential to overcome the traditional external quantum efficiency limits of organic light-emitting diodes (OLEDs). In this study, we theoretically designed an intramolecular SF molecule, 5,5'-bitetracene (55BT), in which two tetracene units were directly connected through a C-C bond. Using quantum chemical calculation and the Fermi golden rule, we show that 55BT undergoes efficient SF induced by geometry relaxation in a locally excited singlet state, 1 (S 0 S 1 ). Compared with another high-performing SF system, the tetracene dimer in the crystalline state, 55BT has advantages when used in doped systems owing to covalent bonding of the two tetracene units. This feature makes 55BT a promising candidate triplet sensitizer for near-infrared OLEDs.

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