Electronic structures of silicon nitride revealed by tight binding calculations

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • A. N. Sorokin
  • A. A. Karpushin
  • V. A. Gritsenko
  • Hei Wong

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)1531-1536
Journal / PublicationJournal of Non-Crystalline Solids
Volume354
Issue number14
Publication statusPublished - 1 Mar 2008

Abstract

A new tight binding (TB) potential model was proposed for determining the electronic structures of ionic-covalent materials. In the TB model, the matrix elements were determined from the atomic characteristics of the crystal. The atomic parameters of the solid were determined based on the general quantum principles and no adjustable parameter was needed. Electronic structures of amorphous silicon nitride (Si3N4) were calculated using this method. A good agreement between the calculated and experimental values in terms of fundamental properties such as the position of the valence-band edge, the conduction-band edge, and the energy bandgap were obtained. Charge transfer between the silicon and nitrogen atoms was also precisely calculated in this work. © 2007 Elsevier B.V. All rights reserved.

Research Area(s)

  • Dielectric properties, relaxation, electric modulus, Modeling and simulation

Citation Format(s)

Electronic structures of silicon nitride revealed by tight binding calculations. / Sorokin, A. N.; Karpushin, A. A.; Gritsenko, V. A. et al.
In: Journal of Non-Crystalline Solids, Vol. 354, No. 14, 01.03.2008, p. 1531-1536.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review