Acta Optica Sinica, Volume. 35, Issue 5, 530002(2015)
Theoretical Study on High Efficiency Blue Emitting Materials Based on Firefly Enol-Form Oxyluciferin Derivatives
To obtain the blue light emitting materials which exhibit high emission efficiency, good balanced electron and hole injection and good hole transport ability, a set of firefly enol-form oxyluciferin analogs with pyrrole, thiophene, furan, imidazole, oxazole instead of thiazole ring in benzothiazole fragment of enol-form oxyluciferin is designed. A systematic investigation into them is carried out with the density functional theory and timedependent density functional theory. The calculated ionization potentials show that introducing pyrrole, thiophene, furan and imidazole can largely enhance the hole transport ability. By analyzing the hole and electron reorganization energies, it is found that the balance between the hole-transfer and electron-transfer is good. Five novel firefly enol-form oxyluciferin analogues in which the benzothiazole ring is replaced with indole (EIN), benzothiophene (ETH), benzofuran (EFU), benzimidazole (EIM) and benzoxazole (EOX) can all be used as blue light-emitting materials.
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Min Chungang, Leng Yan, Cui Xiaoying, Yang Xikun, Huang Shaojun, Wang Shaohua, Ren Aimin. Theoretical Study on High Efficiency Blue Emitting Materials Based on Firefly Enol-Form Oxyluciferin Derivatives[J]. Acta Optica Sinica, 2015, 35(5): 530002
Category: Spectroscopy
Received: Nov. 4, 2014
Accepted: --
Published Online: Apr. 28, 2015
The Author Email: Chungang Min (minchungang@163.com)