First-principles study of spontaneous polarization and band gap bowing in Sc xAl yGa 1 x yN alloys lattice-matched to GaN

Kazuhiro Shimada, Masahiro Takouda, Yuuki Hashiguchi, Shigefusa F. Chichibu, Masahiro Hata, Hiroyuki Sazawa, Tomoyuki Takada, Takayuki Sota

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3 Citations (Scopus)

Abstract

First-principles calculations are carried out to estimate the spontaneous polarization and the band gap bowing in the Sc xAl yGa 1 x yN alloys lattice-matched to GaN based on the density functional theory together with a pseudopotential plane-wave method. The results indicate nonlinear behavior of the spontaneous polarization and the band gap energies in the Sc xAl yGa 1 x yN alloys similar to that in Y xAl yGa 1 x yN (Shimada et al 2011 J. Appl. Phys. 110 074114). The band gap energies and the magnitude of the spontaneous polarization of Sc xAl yGa 1 x yN is larger than that of Y xAl yGa 1 x yN in a wide range of the mole fraction of Ga. We find that the atomic configuration of Sc affects the magnitude of the polarization in Sc xAl yGa 1 x yN. Another finding is the apparent deviation from Vegard's law of the lattice constants of the Sc xAl yGa 1 x yN alloys lattice-matched to GaN.

Original languageEnglish
Article number105014
JournalSemiconductor Science and Technology
Volume27
Issue number10
DOIs
Publication statusPublished - 2012 Oct 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Chemistry

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