Hybrid functional study of band structures of GaAs1-xNx and GaSb1-xNx Alloys

V. Virkkala, V. Havu, F. Tuomisto, M.J. Puska

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Abstract

Band structures of GaAs1−xNx and GaSb1−xNx alloys are studied in the framework of the density functional theory within the hybrid functional scheme (HSE06). We find that the scheme gives a clear improvement over the traditional (semi)local functionals in describing, in a qualitative agreement with experiments, the bowing of electron energy band gap in GaAs1−xNx alloys. In the case of GaSb1−xNx alloys, the hybrid functional used makes the study of band structures possible ab initio without any empirical parameter fitting. We explain the trends in the band gap reductions in the two materials that result mainly from the positions of the nitrogen-induced states with respect to the bottoms of the bulk conduction bands.
Original languageEnglish
Article number085134
Pages (from-to)1-8
Number of pages8
JournalPhysical Review B
Volume85
Issue number8
DOIs
Publication statusPublished - Feb 2012
MoE publication typeA1 Journal article-refereed

Keywords

  • dft
  • GaAsN
  • GaSbN
  • hybrid functional

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