ELECTRONIC-STRUCTURE OF POLYACETYLENE SYSTEMS CONTAINING DISILANYLENE

被引：1

作者：

YAMAGUCHI, Y

机构：

[1] Osaka R and D Laboratories, Sumitomo Electric Industries, Ltd., Konohana-ku, Osaka, 554

来源：

SYNTHETIC METALS | 1994年 / 62卷 / 02期

关键词：

Band structure - Computational methods - Energy gap - Mathematical models - Molecular structure - Oligomers - Semiconducting polymers - Semiconductor doping;

D O I：

10.1016/0379-6779(94)90301-8

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structures in the optimized geometries of polyacetylene systems containing disilanylene (-SiH2-SiH2-) are theoretically studied based on the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method. Results show that the delocalization of silicon sigma-electrons is possible along the Si-Si bond direction of the disilanylene and that the sigma-sigma* bandgap from the disilanylene pseudo-chain is comparable to the pi-pi* bandgap from the carbon chain. It is assumed that, if they are doped with a p-type dopant, the injected positive charge will remain in the disilanylene sites, with the disappearance of bond alternation in the carbon chain skeleton.

引用

页码：113 / 116

页数：4

共 8 条

[1] ELECTRONIC-STRUCTURES OF POLYMERS USING TIGHT-BINDING APPROXIMATION .3. DENSITY MATRIX APPROACH TO POLY-L-ALANINE AND POLYGLYCINE-WATER COMPLEX BY CNDO/2 METHOD [J].