Balanced carrier transports of electrons and holes in silole-based compounds - A theoretical study

被引：171

作者：

Yin, Shiwei ^{[1
]}

Yi, Yuanping ^{[1
]}

Li, Qingxu ^{[1
]}

Yu, Gui ^{[1
]}

Liu, Yunqi ^{[1
]}

Shuai, Zhigang ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100080, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 22期

关键词：

D O I：

10.1021/jp057291o

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

By employing a diabatic model and a first-principle direct method, we have investigated the carrier transport properties of the highly efficient organic light-emitting materials 1,1,2,3,4,5-hexaphenylsilole (HPS) and 1-methyl-1,2,3,4,5-pentaphenylsilole (MPPS). The electronic coupling constants and reorganization energies are calculated for a wide variety of nearest-neighbor charge transfer pathways. The theoretical calculations show that (i) the electron mobility is very close to that of the hole, which indicates a balanced carrier transport in these materials, and (ii) the carrier mobilities for MPPS are larger than those for HPS. These results help explain the underlying microscopic mechanism for the high electroluminescence efficiency.

引用

页码：7138 / 7143

页数：6

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