Citation: SUN Guan-Nan, XU Hai, LIU Xiao-Dong, LIU Dan-Dan, YANG Bing, TIAN Lei-Lei, MA Yu-Guang. Carrier Injection Property of Fluorene-Aromatic Nitrogen Heterocycle Copolymers[J]. Acta Physico-Chimica Sinica, ;2010, 26(09): 2529-2534. doi: 10.3866/PKU.WHXB20100831 shu

Carrier Injection Property of Fluorene-Aromatic Nitrogen Heterocycle Copolymers

SUN Guan-Nan ¹ ,
XU Hai ^1,2 ,
LIU Xiao-Dong ² ,
LIU Dan-Dan ¹ ,
YANG Bing ^1,2, ,
TIAN Lei-Lei ¹ ,
MA Yu-Guang ^1,

1.
1. State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, P. R. China;
2. College of Chemistry, Jilin University, Changchun 130012, P. R. China

Received Date: 18 March 2010
Available Online: 29 June 2010
Fund Project: 国家重点基础研究发展规划项目(973) (2009CB623605) (973) (2009CB623605)国家自然科学基金(20834006, 20774034)资助 (20834006, 20774034)

To improve the carrier-injection of polyfluorene, oli mers of polyfluorene, fluorene-bipyridine, and fluorene-phenanthrolin copolymers were theoretically studied for their geometries, electronic structures, excitation energies, and reorganization energies by density functional theory at the B3LYP/6-31Glevel. We evaluated the properties of the corresponding polymers by linear extrapolation. We found a large decrease of about 0.45/0.47 eV and 0.32/0.38 eVfor the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels, respectively, after the introduction of electron-deficient bipyridine/phenanthrolin into polyfluorene. These molecules improved the electron injection ability and the balance of carrier-injection in polyfluorene systems. Additionally, the reorganization energy increased for both electron and hole transports upon the incorporation of bipyridine, which resulted in worse carrier mobility. However, the fluorene-phenanthrolin copolymer showed a similar charge transport property to polyfluorene.
- Polyfluorene,
- Bipyridine,
- Phenanthrolin,
- Carrier-injection,
- Quantumchemistry
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