[8] Cyclo-1, 4-naphthylene: A possible new member in hole transport family

[Display omitted] •A new molecule, [8] Cyclo-1, 4-naphthylene has been studied for OLED application.•[8] Cyclo-1, 4-naphthylene has the potential to act as hole transport material.•Substitution effect on [8] Cyclo-1, 4-naphthylene has been investigated.•Electron withdrawing group makes better hole t...

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Bibliographic Details
Published in:Chemical physics letters 2019-01, Vol.715, p.153-159
Main Authors: Chakraborty, Anish, Reddy, G. Naaresh, Jana, Madhurima, Giri, Santanab
Format: Article
Language:English
Subjects:
Adiabatic electron affinity
Adiabatic ionization energy
DFT
Electron transport
Hole transport
OLED
Vertical electron affinity
Vertical ionization energy
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Summary:[Display omitted] •A new molecule, [8] Cyclo-1, 4-naphthylene has been studied for OLED application.•[8] Cyclo-1, 4-naphthylene has the potential to act as hole transport material.•Substitution effect on [8] Cyclo-1, 4-naphthylene has been investigated.•Electron withdrawing group makes better hole transport property than electron donating. In this work, we report a new cyclic molecule, [8] Cyclo-1, 4-naphthylene ([8]-CN), that can act as an effective hole transport molecule. Based on First principle calculation we have quantified the reorganization energy of the compound to explore its efficiency as a hole transport molecule. Further, the molecule was functionalized with several electron donating (ED)/withdrawing(EW) groups to investigate the effect on the hole/electron transport property. We have found that the energy difference between indium tin oxide (ITO) work function and HOMO energy of ED group substituted ([8]-CN) are almost comparable while the situation is not suitable for EW group substituted [8]-CN.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2018.11.008