Structure and formation mechanism of blue-light-emitting centers in silicon and silica-based nanostructured materials

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Takashi Uchino,^1,2 Naoko Kurumoto,³ and Natsuko Sagawa³
¹Department of Chemistry, Faculty of Science, Kobe University, Kobe 657-8501, Japan
²SORST, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan
³Department of Chemistry, Graduate School of Science and Technology, Kobe University, Kobe 657-8501, Japan

Received 27 April 2006; published 15 June 2006

Wepropose a model of the blue-light-emitting center in silicon andsilica-based materials on the basis of the density functional theorycalculations. It has been shown that the dehydroxylation reaction involvedin the annealing process of surface hydroxyl groups results inthe formation of a defect pair consisting of a dioxasilirane, [Double Bond] Si(O₂), and a silylene, Si:, center. The resulting defect pairhas the allowed electronic transition energies of ~3.5 and ~5 eV,in agreement with the peak positions of the photoluminescence excitationspectra of the blue-light-emitting materials.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.233203
DOI:	10.1103/PhysRevB.73.233203
PACS:	78.67.Bf; 61.46.-w; 68.47.Gh; 78.55.-m 78.67.Bf Optical properties of nanocrystals and nanoparticles 61.46.-w Nanoscale materials 68.47.Gh Oxide surfaces 78.55.-m Photoluminescence, properties and materials (condensed matter) YEAR: 2006
KEYWORDS:	silicon, silicon compounds, elemental semiconductors, nanostructured materials, density functional theory, annealing, photoluminescence

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