Electronic and optical properties of neutral and charged MEH-PPV

被引：4

作者：

Li, Yuanzuo ^{[1
]}

Sun, Yu ^{[1
]}

Li, Yongqing ^{[1
]}

Ma, Fengcai ^{[1
]}

机构：

[1] Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2007年 / 39卷 / 03期

关键词：

the MEH-PPV; the intramolecular charge transfer; transition densities; the charge difference densities;

D O I：

10.1016/j.commatsci.2006.08.012

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure and optical properties of neutral and charged MEH-PPV are investigated with quantum chemical methods as well as 2D and 3D real space analysis methods. The results show that the transition dipole moments between the neutral and charged MEH-PPV are significant different. The electron-hole pairs on the excitation are also different between the neutral and charged ones. The charge difference densities reveal that the extra charge for the charged MEH-PPV smears out the end parts. The theoretical results reveal the nature of the intramolecular charge transfer on the excitation for the neutral and charged MEH-PPV. (C) 2006 Elsevier B.V. All rights reserved.

引用

页码：575 / 579

页数：5

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