Electronic structure and spontaneous polarization in ScxAl yGa1-x-yN alloys lattice-matched to GaN

A first-principles study

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

    Research output: Contribution to journalArticle

    Abstract

    We performed first-principles calculations of the spontaneous polarization and electronic band structures in Scx AlyGa1-x-yN alloys assuming their growth on freestanding GaN. We found an apparent deviation from the Vegard's law of the lattice constants of the Scx AlyGa 1-x-yN alloys lattice-matched to GaN. It was supposed that this deviation comes from the different bonding properties of IIIB and IIIA nitrides, resulting in different crystal structures, such as hexagonal and wurtzite structures. As was reported in our previous report on Yx AlyGa 1-x-yN [K. Shimada et al.: J. Appl. Phys. 110 (2011) 074114], we also found that in Scx AlyGa1-x-yN alloys, the superlattice-like structure of Sc atoms reduced the magnitude of spontaneous polarization [K. Shimada et al.: Semicond. Sci. Technol. 27 (2012) 105014]. The magnitude of the spontaneous polarization of ScxAlyGa 1-x-yN is larger than that of Yx AlyGa1-x-yN in a wide mole fraction range of Ga. We found the nonlinearity and dependence of the atomic arrangement of Sc in the alloys. The band-gap energies at have the same characteristics as the spontaneous polarization. The band-gap energies of Scx AlyGa1-x-yN are also larger than those of Yx Al yGa1-x-yN in the wide mole fraction range of Ga. The band structures of Scx AlyGa1-x-yN have a direct gap at and form a flat band around the valence band top originating from the hybridization of the Sc 3d and N 2p electrons.

    Original languageEnglish
    Article number08JM04
    JournalJapanese Journal of Applied Physics
    Volume52
    Issue number8 PART 2
    DOIs
    Publication statusPublished - 2013 Aug

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    Electronic structure
    Polarization
    electronic structure
    polarization
    Band structure
    Energy gap
    Valence bands
    Nitrides
    Lattice constants
    deviation
    Crystal structure
    wurtzite
    Atoms
    nitrides
    Electrons
    nonlinearity
    valence
    crystal structure
    electronics
    atoms

    ASJC Scopus subject areas

    • Engineering(all)
    • Physics and Astronomy(all)

    Cite this

    Electronic structure and spontaneous polarization in ScxAl yGa1-x-yN alloys lattice-matched to GaN : A first-principles study. / Shimada, Kazuhiro; Chichibu, Shigefusa F.; Hata, Masahiro; Sazawa, Hiroyuki; Takada, Tomoyuki; Sota, Takayuki.

    In: Japanese Journal of Applied Physics, Vol. 52, No. 8 PART 2, 08JM04, 08.2013.

    Research output: Contribution to journalArticle

    Shimada, Kazuhiro ; Chichibu, Shigefusa F. ; Hata, Masahiro ; Sazawa, Hiroyuki ; Takada, Tomoyuki ; Sota, Takayuki. / Electronic structure and spontaneous polarization in ScxAl yGa1-x-yN alloys lattice-matched to GaN : A first-principles study. In: Japanese Journal of Applied Physics. 2013 ; Vol. 52, No. 8 PART 2.
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    abstract = "We performed first-principles calculations of the spontaneous polarization and electronic band structures in Scx AlyGa1-x-yN alloys assuming their growth on freestanding GaN. We found an apparent deviation from the Vegard's law of the lattice constants of the Scx AlyGa 1-x-yN alloys lattice-matched to GaN. It was supposed that this deviation comes from the different bonding properties of IIIB and IIIA nitrides, resulting in different crystal structures, such as hexagonal and wurtzite structures. As was reported in our previous report on Yx AlyGa 1-x-yN [K. Shimada et al.: J. Appl. Phys. 110 (2011) 074114], we also found that in Scx AlyGa1-x-yN alloys, the superlattice-like structure of Sc atoms reduced the magnitude of spontaneous polarization [K. Shimada et al.: Semicond. Sci. Technol. 27 (2012) 105014]. The magnitude of the spontaneous polarization of ScxAlyGa 1-x-yN is larger than that of Yx AlyGa1-x-yN in a wide mole fraction range of Ga. We found the nonlinearity and dependence of the atomic arrangement of Sc in the alloys. The band-gap energies at have the same characteristics as the spontaneous polarization. The band-gap energies of Scx AlyGa1-x-yN are also larger than those of Yx Al yGa1-x-yN in the wide mole fraction range of Ga. The band structures of Scx AlyGa1-x-yN have a direct gap at and form a flat band around the valence band top originating from the hybridization of the Sc 3d and N 2p electrons.",
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