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Journal of Chemical Physics / Volume 116 / Issue 22 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 116, 9889 (2002); http://dx.doi.org/10.1063/1.1477188 (8 pages)

Photoluminescence of silanone and dioxasilyrane groups in silicon oxides: A theoretical study

A. S. Zyubin1,2, A. M. Mebel1, S. H. Lin1, and Yu. D. Glinka1,3

1Institute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-266 Taipei 106, Taiwan
2Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow Region 142432, Russia
3Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235.

(Received 4 February 2002; accepted 19 March 2002)

The photoluminescence (PL) properties of silanone, �Si�O, and dioxasilyrane, �Si(O2), in substoichiometric silicon oxide layers have been investigated by high-level ab initio calculations. The calculated 2.3 and 1.6 eV PL energies are evidenced to correspond to transitions from two lowest excited singlet states in silanone. Additional broadening of the PL bands is due to an involvement of the ground-state �Si�O stretching and bending vibrations with frequencies of ∼1300 and ∼360 cm−1, respectively. As dioxasilyrane group is excited to the S2 (21A1) states, five excited states 11B2, 21A1, 11A2, 31A1, and 11B1 are involved in radiationless and radiative relaxation. The excitation initiates a rupture of the O�O bond and the deexcitation process drives through the activation of O�O stretching vibrations in the ground state (∼630 cm−1). The radiative 31A1→11A1 transition contributes to PL in the range from 2.05 to 2.3 eV, while the 31A1→11B2 and 11B1→11A1 transitions can produce PL bands at 1.7–1.8 eV. The calculated results are compared with green PL bands experimentally observed for a wide range of nanoscale silicon and silicon oxide materials. © 2002 American Institute of Physics.

© 2002 American Institute of Physics

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KEYWORDS and PACS

Keywords

organic compounds, photoluminescence, ab initio calculations, spectral line broadening, vibrational states

PACS

  • 78.55.Kz

    Solid organic materials

  • 33.50.-j

    Fluorescence and phosphorescence; radiationless transitions, quenching (intersystem crossing, internal conversion)

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1477188

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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