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A Quantum Mechanical Investigation of Positively Charged Defects In SiO2 Thin Film Devices

Published online by Cambridge University Press:  10 February 2011

Antonio M. Ferreira ,
Shashi P. Kama ,
Charles P. Brothers ,
Robert D. Pugh ,
Babu B. K. Singaraju ,
Karel Vanheusden ,
William L. Warren  and
Roderick A. B. Devine
Antonio M. Ferreira
Affiliation:
US Air Force Phillips Laboratory, Space Mission Technologies Division, 3550 Aberdeen Avenue SE, Kirtland AFB, NM 87117-5776
Shashi P. Kama
Affiliation:
US Air Force Phillips Laboratory, Space Mission Technologies Division, 3550 Aberdeen Avenue SE, Kirtland AFB, NM 87117-5776
Charles P. Brothers
Affiliation:
US Air Force Phillips Laboratory, Space Mission Technologies Division, 3550 Aberdeen Avenue SE, Kirtland AFB, NM 87117-5776
Robert D. Pugh
Affiliation:
US Air Force Phillips Laboratory, Space Mission Technologies Division, 3550 Aberdeen Avenue SE, Kirtland AFB, NM 87117-5776
Babu B. K. Singaraju
Affiliation:
US Air Force Phillips Laboratory, Space Mission Technologies Division, 3550 Aberdeen Avenue SE, Kirtland AFB, NM 87117-5776
Karel Vanheusden
Affiliation:
Sandia National Laboratories, Albuquerque, NM 87185-1349
William L. Warren
Affiliation:
Sandia National Laboratories, Albuquerque, NM 87185-1349
Roderick A. B. Devine
Affiliation:
France Télécom/CNET, B. P. 98, 38243 Meylan Cedex, FRANCE
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Abstract

Ab initio Hartree-Fock and second-order Möller-Plesset theory calculations have been performed to investigate the stability of triply-coordinated 0+ centers in the Si-O-Si network of amorphous SiO2. The calculations reveal that the H+ ion binds with a bridging O center to form a very stable (De > 6 eV) trivalent O complex. Capture of an electron by the positively charged protonated complex, however, is predicted to immediately lead to the dissociation of the O-H bond. A relatively weaker, but stable bond is also formed between the bridging O atom and a +SiH3 ion.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 446: Amorphous and Crystalline Insulating Thin Films–1996 , 1996 , 247
Copyright
Copyright © Materials Research Society 1997

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