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First-Principles Study Of Photoluminescence From Silicon/Silicon-Oxide Interfaces

Published online by Cambridge University Press:  10 February 2011

H. Kageshima  and
K. Shiraishi
H. Kageshima
Affiliation:
NTT Basic Research Laboratories, Atsugi, Kanagawa 243-01, Japan, kages@aecl.ntt.co.jp
K. Shiraishi
Affiliation:
NTT Basic Research Laboratories, Atsugi, Kanagawa 243-01, Japan, kages@aecl.ntt.co.jp
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Abstract

Experimentally reported interfacial luminescence from silicon nano structures are studied by using a first-principles calculation of a Si(100) quantum slab covered with silicon oxide. When Si-OH bonds were introduced at the silicon/silicon-oxide interface, wave functions at the valence band top and near conduction band bottom localized vertically and laterally near the Si-OH bonds. Such strong localization is the result of the cooperation of the coupling of non-bonding 2p lone pair orbitals on interfacial 0 atoms and the strong dipole of OH. Furthermore, the localization is significant only in silicon nano structures. This localization of the wave functions can be the source for creating localized excitons, which can dramatically enhance the intensity of photoluminescence. Therefore, interfacial Si-OH bonds are a theoretically convincing possible source of reported interfacial luminescence.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 486: Symposium H – Materials & Devices for Silicon Based Optoelectronics , 1997 , 337
Copyright
Copyright © Materials Research Society 1998

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