Electronic structure of Si-Si bond in Si3N4 and SiO2 : Experiment and simulation by MINDO/3

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)22_Publication in policy or professional journal

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Author(s)

  • V. A. Gritsenko
  • A. D. Milov
  • Yu N. Morokov
  • Yu N. Novikov
  • Y. C. Cheng

Detail(s)

Original languageEnglish
Pages (from-to)169-173
Journal / PublicationMaterials Research Society Symposium - Proceedings
Volume446
Publication statusPublished - 1997
Externally publishedYes

Conference

Title1996 MRS Fall Meeting
CityBoston, MA, USA
Period2 - 6 December 1996

Abstract

The trapping properties of the Si-Si bond in Si3N4 and SiO2 were investigated. The MINDO/3 calculations show that the spin polarization of the Si-Si bond with a captured hole takes place in both SiO2 and Si3N4. The ESR (Electron Spin Resonance) measurements were made in Si3N4 with captured electrons and holes. The number of localized carriers was of two orders of magnitude larger than that used by others. The ESR signal of localized electrons and holes was not observed. A new mechanism of the antiferromagnetic ordering of localized electrons and holes in an insulator with a large concentration of traps is proposed. According to this mechanism, the antiferromagnetic ordering in Si3N4 may be caused by the resonance tunneling of localized spins through nonoccupied traps. We believe that the deep traps responsible for the electron and hole capturing in Si3N4 are the Si-Si bonds.

Citation Format(s)

Electronic structure of Si-Si bond in Si3N4 and SiO2 : Experiment and simulation by MINDO/3. / Gritsenko, V. A.; Milov, A. D.; Morokov, Yu N.; Novikov, Yu N.; Wong, H.; Cheng, Y. C.

In: Materials Research Society Symposium - Proceedings, Vol. 446, 1997, p. 169-173.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)22_Publication in policy or professional journal