Abstract
Optical properties of hydrogenated silicon clusters are investigated by density functional pseudopotential calculation. Transitions between the band-edge orbitals are allowed, in contrast to the indirect gap in bulk silicon. The energy gaps of hydrogenated silicon particles of 15 to 30 Å in diameter are estimated to be 2.0 to 1.5 eV. When the cluster is dehydrogenated, localized states related to dangling bonds appear in the mid-gap, which decrease the photoluminescence intensity. These results agree with much experimental evidence and suggest that the photoluminescence of porous silicon is attributable to hydrogenated silicon particles.
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Acknowledgments
We thank T. Onogi, R. Sugano, M. Ichimura, T. Shimada, K. Nakagawa and A. Nishida for helpful discussions. The numerical calculations were done on HITAC S820 at the Energy Research Laboratory and the Central Research Laboratory, Hitach, Ltd.
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Hirao, M., Uda, T. & Murayama, Y. Role of Hydrogenated Surface in the Photoluminescence of Porous Silicon. MRS Online Proceedings Library 283, 425–430 (1992). https://doi.org/10.1557/PROC-283-425
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DOI: https://doi.org/10.1557/PROC-283-425