Theoretical Investigation on the Electron and Energy Transfer between Peripheral Carrier Transport Groups and Central Chromophores in Electroluminescent Materials  

作　　者：潘玉钰 刘丹丹 许海 刘晓冬 孙冠楠 杨兵 马於光 

机构地区：[1]State Key Laboratory of Supramolecular Structure and Materials,Jilin University,Changchun,Jilin 130012,China [2]College of Chemistry,Jilin University,Changchun,Jilin 130012,China

出　　处：《Chinese Journal of Chemistry》2012年第10期2367-2375,共9页中国化学（英文版）

基　　金：We are grateful for the financial support from the National Natural Science Foundation of China （Nos. 20834006, 51073069, 51273078）, the Ministry of Sci- ence and Technology of China （No. 2009CB623605）, 111 project （No. B06009） and PCSIRT.

摘　　要：The molecular materials with structures of luminescent core and peripheral carrier groups （e.g. carbazoles）, have exhibited high-performance in organic light-emitting diodes （OLEDs）. Present work is to understand the basic process of electronic and energy exchange between the peripheral functional groups and the central core through quantum chemical analysis. As an example, 4,7-bis（9,9-bis（6-（9H-carbazol-9-yl）hexyl）-9H-fluoren-2-yl）benzo[c]- [1,2,5]thiadiazole （TCBzC） is investigated in regards to optoelectronic properties using density functional theory （DFT）. The results suggest that the forbidden transition from peripheral carbazole to the central chromophore core makes for separated electrical and optical properties, and high performance electroluminescence （EL） is mainly at- tributed to the energy-transfer from carbazoles to the fluorene derivative core.The molecular materials with structures of luminescent core and peripheral carrier groups （e.g. carbazoles）, have exhibited high-performance in organic light-emitting diodes （OLEDs）. Present work is to understand the basic process of electronic and energy exchange between the peripheral functional groups and the central core through quantum chemical analysis. As an example, 4,7-bis（9,9-bis（6-（9H-carbazol-9-yl）hexyl）-9H-fluoren-2-yl）benzo[c]- [1,2,5]thiadiazole （TCBzC） is investigated in regards to optoelectronic properties using density functional theory （DFT）. The results suggest that the forbidden transition from peripheral carbazole to the central chromophore core makes for separated electrical and optical properties, and high performance electroluminescence （EL） is mainly at- tributed to the energy-transfer from carbazoles to the fluorene derivative core.

关 键 词：fluorene derivative CARBAZOLE side-chain functionality organic light-emitting diodes （OLEDs） den-sity functional theory （DFT） 

分 类 号：O644.1[理学—物理化学] TN383.1[理学—化学]