TY - JOUR
T1 - Correlated Triplet Pair Formation Activated by Geometry Relaxation in Directly Linked Tetracene Dimer (5,5′-Bitetracene)
AU - Shizu, Katsuyuki
AU - Adachi, Chihaya
AU - Kaji, Hironori
N1 - Funding Information:
The quantum chemical calculations using the Gaussian 16 and Q-Chem program packages were performed using the SuperComputer System, Institute for Chemical Research, Kyoto University. This work was supported by the Japan Science and Technology Agency (JST), ERATO, Adachi Molecular Exciton Engineering Project, under JST ERATO grant number JPMJER1305, Japan. This work was also supported by JSPS KAKENHI grant numbers JP20H05840 (Grant-in-Aid for Transformative Research Areas, “Dynamic Exciton”), 17H01231, 17K14529, and 19K05629 and JSPS Core-to-Core Program. We thank Andrew Jackson, PhD, from the Edanz Group ( https://en-author-services.edanzgroup.com/ac ) for editing a draft of this manuscript.
Funding Information:
The quantum chemical calculations using the Gaussian 16 and Q-Chem program packages were performed using the SuperComputer System, Institute for Chemical Research, Kyoto University. This work was supported by the Japan Science and Technology Agency (JST), ERATO Adachi Molecular Exciton Engineering Project, under JST ERATO grant number JPMJER1305, Japan. This work was also supported by JSPS KAKENHI grant numbers JP20H05840 (Grant-in-Aid for Transformative Research Areas "Dynamic Exciton?), 17H01231, 17K14529, and 19K05629 and JSPS Core-to-Core Program. We thank Andrew Jackson, PhD, from the Edanz Group https://en-author-services.edanzgroup.com/ac for editing a draft of this manuscript.
Publisher Copyright:
© 2020 American Chemical Society.
PY - 2021/2/2
Y1 - 2021/2/2
N2 - 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(S0S1). 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.
AB - 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(S0S1). 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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U2 - 10.1021/acsomega.0c04809
DO - 10.1021/acsomega.0c04809
M3 - Article
AN - SCOPUS:85097739255
SN - 2470-1343
VL - 6
SP - 2638
EP - 2643
JO - ACS Omega
JF - ACS Omega
IS - 4
ER -