Cubic inclusions in hexagonal AlN, GaN, and InN: Electronic states

A. Belabbes*, L. C. De Carvalho, A. Schleife, F. Bechstedt

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

Abstract

Modern quasiparticle calculations based on hybrid functionals and the GW approximation or a transition-state approach are used to predict natural band discontinuities between wurtzite and zinc-blende polytypes of AlN, GaN, and InN by two alignment methods, a modified Tersoff method for the branch-point energy and the Shockley-Anderson model aligning electrostatic potentials. We find a type-I heterostructure behavior for cubic layers embedded in wurtzite for GaN and InN, while AlN tends to a type-II heterostructure behavior. In addition, the electronic states of wurtzite-zinc-blende superlattices are studied in detail with respect to their energy position and wave-function localization. While the lowest electron states are localized in the cubic inclusion for all nitrides, the localization of the uppermost hole states is less clear but tends to be in the hexagonal matrix. The influence of the built-in internal electric fields is discussed.

Original languageEnglish (US)
Article number125108
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number12
DOIs
StatePublished - Sep 7 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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