Identifying efficient blue-phosphorescent polymer light-emitting diode host materials based on carbazole derivatives with C/Si-centered substituents using density functional theory
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2725-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2725-y | ||
| 245 | 0 | 0 | |a Identifying efficient blue-phosphorescent polymer light-emitting diode host materials based on carbazole derivatives with C/Si-centered substituents using density functional theory |h [Elektronische Daten] |c [Xiaguang Zhang, Wei Shen, Huili Sun, Rongxing He, Ming Li] |
| 520 | 3 | |a Two series of carbazole derivatives were designed and studied that could potentially be used in polymer light-emitting diodes (PLEDs) as host molecules. These carbazole-based host molecules incorporated substituents with C or Si at their centers at the 3- and 6-positions on the carbazole moiety. Density functional theory calculations were performed to investigate the influence of the substituent on energy and charge transfer, and to predict whether each molecule could act as an effective host material in PLEDs. The results show that, for the series in which the carbazole moiety is linked to the substituent via the central C/Si atom ("cbz-sub series”), triplet-state electron transitions and triplet excitons arise from the carbazole moiety. Members of the cbz-sub series also exhibited higher triplet energies (E T) than the series in which the carbazole moiety is linked to the C/Si-centered substituent via an extra phenyl group ("cbz-ph-sub series”). Moreover, members of the cbz-sub series presented strong molecular orbital interactions and suitable singlet and triplet energy differences (ΔE ST). Further investigations showed that, in each series, the presence of an Si atom was more likely to inhibit charge and exciton delocalization, and inserting a methyl or tert-butyl group at the 2- and 7-position, respectively, of the carbazole moiety in the cbz-ph-sub molecules improved their E T values and led to clear intramolecular charge-transfer character. A comparison of the energies of host and guest molecules showed that all of the molecules designed in this work are suitable for use with blue-light guest materials. Graphical Abstract Density functional theory calculations were performed to investigate the influence of the substituent on energy and charge transfer in carbazole derivatives (cbz-sub), and to predict the applicability of these derivatives as host materials in polymer light-emitting diodes (PLEDs). Comparison of the energies and analysis of the charge transfer between host and guest molecules showed that all of the designed molecules are suitable for use with blue-light guest materials. Results also showed that good PLED performance can be expected when Si is the central atom of the substituent in a cbz-sub host molecule used in combination with a blue-light guest material. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Density functional theory calculations |2 nationallicence | |
| 690 | 7 | |a Two series of carbazole-derivative host materials |2 nationallicence | |
| 690 | 7 | |a C and Si substituents |2 nationallicence | |
| 690 | 7 | |a Blue phosphorescent polymer light-emitting diode |2 nationallicence | |
| 700 | 1 | |a Zhang |D Xiaguang |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | |
| 700 | 1 | |a Shen |D Wei |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | |
| 700 | 1 | |a Sun |D Huili |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | |
| 700 | 1 | |a He |D Rongxing |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | |
| 700 | 1 | |a Li |D Ming |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-13 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2725-y |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2725-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Xiaguang |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Shen |D Wei |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sun |D Huili |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a He |D Rongxing |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Ming |u School of Chemistry and Chemical Engineering, Southwest University, 400715, Chongqing, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-13 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | ||