Computational studies on gan surface polarity and InN/GaN heterostructures by density functional theory and molecular dynamics

Takayuki Onozu, Isao Gunji, Ryuji Miura, S. Salai Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Yasushi Iyechika, Takayoshi Maeda

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

We have performed periodic density functional calculations and molecular dynamics (MD) simulations to investigate the reconstructions of the GaN (0001) surface and the heteroepitaxial growth process of InN thin films on the GaN surface. Grown GaN planes have a polar configuration. Surface energy calculations predict that the reconstruction of the N-terminated GaN (0001) surface is energetically more favorable than that of the Ga-terminated surface. MD results suggest that the growth of InN thin films on Ga- and N-terminated surfaces is different. On the N-terminated surface, the surface morphology of the grown InN layer is three-dimensional and rough. On the other hand, on the Ga-terminated surface, it is observed that the InN molecules have adequate migration mobility for growth and this suggests that the growth follows the two-dimensional growth mode.

Original languageEnglish
Pages (from-to)2544-2548
Number of pages5
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume38
Issue number4 B
DOIs
Publication statusPublished - 1999

Keywords

  • Density functional theory
  • Gan
  • Heterostructure
  • Molecular dynamics method
  • Polarity

ASJC Scopus subject areas

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

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