Theory on Geometrical Structure and Electronic Configuration of Electroplex at the TPD/PBD Interface in Organic Light-emitting Diodes

LEI Jun-feng; HAO Yu-ying; FAN Wen-hao; FANG Xiao-hong; XU Bing-she

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Theory on Geometrical Structure and Electronic Configuration of Electroplex at the TPD/PBD Interface in Organic Light-emitting Diodes

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- Theory on Geometrical Structure and Electronic Configuration of Electroplex at the TPD/PBD Interface in Organic Light-emitting Diodes
- Chinese Journal of Luminescence Vol. 30, Issue 5, Pages: 590-595(2009)
- 作者机构：
  
  1. 太原理工大学理学院物理系, 山西太原 030024
  2. 太原理工大学教育部新材料界面与工程重点实验室, 山西太原 030024
- 作者简介：
- 基金信息：
- DOI：
  CLC： O641.121;O482.31
- Received：11 December 2008，
  
  Revised：02 January 1900，
  
  Published Online：30 October 2009，
  
  Published：30 October 2009
- 稿件说明：
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LEI Jun-feng, HAO Yu-ying, FAN Wen-hao, et al. Theory on Geometrical Structure and Electronic Configuration of Electroplex at the TPD/PBD Interface in Organic Light-emitting Diodes[J]. Chinese journal of luminescence, 2009, 30(5): 590-595.
DOI：

LEI Jun-feng, HAO Yu-ying, FAN Wen-hao, et al. Theory on Geometrical Structure and Electronic Configuration of Electroplex at the TPD/PBD Interface in Organic Light-emitting Diodes[J]. Chinese journal of luminescence, 2009, 30(5): 590-595. DOI：

摘要

利用第一性原理对由TPD

和PBD

形成的电致激基复合物(TPD

PBD

)进行基于密度泛函的能量、轨道等性质的计算。结果表明:界面处离子态的TPD

和 PBD

更易形成处于更低能量状态的电致激基复合物。几何结构的数据分析表明:电致激基复合物(TPD

PBD

)是电子从PBD

转移至TPD

形成的电荷转移态;电致激基复合物的最低空轨道(LUMO)定域在电致激基复合物PBD

的一侧;它的最高占据轨道(HOMO)定域在电致激基复合物TPD

的一侧;且前线分子轨道无重叠。电致激基复合物的能隙为1.3 eV

与PBD 的LUMO到TPD的HOMO的能级差1.6 eV相近。在理论上说明了电致激基复合物的发光是从PBD的LUMO到TPD的HOMO的电子跃迁。

Abstract

The studies of geometrical and electronic structure of electroplex(TPD

PBD

)

which is formed by TPD

and PBD

were carried out by simulation calculation. The analysis of the geometrical structure data of electroplex (TPD

PBD

) suggests that the electron transfer occurs from PBD

side to TPD

side and the electroplex between TPD

and PBD

can be formed efficiently when the position of PBD

and TPD

is appropriate. The electroplex (TPD

PBD

) is energetically favored comparing with isolated ions TPD

or PBD

. This result implied that the ionic state TPD

and PBD

at the interface TPD/PBD inside OLED tends to form electroplex. The lowest unoccupied molecular orbital (LUMO) of (TPD

PBD

) is localized at PBD

side and highest occupied molecular orbital (HOMO) of (TPD

PBD

) is localized at TPD

side. The energy gap of electroplex (TPD

PBD

) is 1.3 eV

which is approximately equal to the energy difference of 1.6 eV between LUMO of PBD and HOMO of TPD. The emission of electroplex is theoretically intermolecular radiation transition from LUMO of PBD to HOMO of TPD.

关键词

Keywords

references

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