Computational chemistry study on crystal growth of InGaN/GaN

Yusaku Inaba, Takayuki Onozu, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Akira Imamura

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


We carried out density functional theory (DFT) calculations and tight-binding quantum chemical molecular dynamics simulations to investigate the crystal growth of InGaN layers on a GaN(0001) surface under periodic boundary conditions. The periodic DFT calculations indicate that the formation of the uniform InGaN thin films is difficult, which leads to the segregation of In atoms in the InGaN thin films. The tight-binding quantum chemical molecular dynamics simulations suggest that the Ga polarity surface of the GaN(0001) is preferable for the construction of the smooth GaN thin films than the N polarity surface of the GaN(0001). Moreover, the formation of the smooth InN thin films was found to be difficult on the GaN(0001) surface.

Original languageEnglish
Pages (from-to)2991-2995
Number of pages5
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Issue number4 B
Publication statusPublished - 2001 Apr
Externally publishedYes


  • Crystal growth
  • InGaN
  • Periodic density functional theory calculations
  • Tight-binding quantum chemical molecular dynamics calculations

ASJC Scopus subject areas

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


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