ELECTRONIC-STRUCTURE AND OPTICAL-PROPERTIES OF HYDROGENATED SILICON CLUSTERS

被引：46

作者：

HIRAO, M

UDA, T

机构：

[1] Advanced Research Laboratory, Hitachi, Ltd., Hatoyama, Saitama

来源：

SURFACE SCIENCE | 1994年 / 306卷 / 1-2期

关键词：

D O I：

10.1016/0039-6028(94)91188-6

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：

Optical properties of hydrogenated silicon clusters are investigated using first-principles density-functional pseudopotential calculation. Energy gaps of hydrogenated silicon particles 7.3-15.5 angstrom in diameter are in the range 4.62-2.45 eV. Transitions between band-edge orbitals are allowed with a radiative lifetime of 0.5-500 mus. When a cluster is partially dehydrogenated, lattice distortion enhances the photoluminescence intensity. Further dehydrogenation creates mid-gap states related to dangling bonds decreasing the photoluminescence intensity. These results suggest that the photoluminescence of porous silicon is attributable to hydrogenated silicon particles in the porous layer.

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页码：87 / 92

页数：6

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