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The DFT study on non‐conjugated polymer host materials based on styrene derivatives for phosphorescent polymer light‐emitting diodes
Author(s) -
Zhang Xiaguang,
Shen Wei,
Sun Huili,
Yu Pei,
He Rongxing,
Li Ming
Publication year - 2015
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3448
Subject(s) - triphenylamine , carbazole , chemistry , phosphorescence , substituent , intramolecular force , photochemistry , molecule , polymer , singlet state , oled , density functional theory , triplet state , intermolecular force , conjugated system , computational chemistry , stereochemistry , organic chemistry , excited state , physics , layer (electronics) , quantum mechanics , nuclear physics , fluorescence
A series of poly(4,4‐vinyltriphenylamine) based non‐conjugated polymer as host molecules are designed and studied by density functional theory. The results show that the substituent has a great influence on the properties of polymer. The parent molecule directly linked para ‐carbazole, β‐pyrrole and triphenylamine are favorable to hole injection, and para ‐carbazole could significantly increase E T of the host molecules. The large changes of structural parameters between the lowest triplet state and ground state can cause the decrease of E T . Moreover, parent molecule directly linked carbazole and triphenylamine units possess strong intramolecular charge transfer and low singlet and triplet energy difference (∆ E ST ). The calculated results also show that all designed host molecules are suitable for green emitter by comparing with the E T . S 1 → S 1 and T 1 → T 1 energy transfer mechanism between host and guest is thermodynamically feasible. In addition, host–guest model is built to study the charge transfer nature, and the results indicate that a good intermolecular charge transfer can be achieved between host and guest materials. In the designed host molecules, the N atom of parent molecule linked para ‐carbazole substituent shows a great potential for the green phosphorescent polymer light‐emitting diodes . Copyright © 2015 John Wiley & Sons, Ltd.