Abstract
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 language | English |
|---|---|
| Pages (from-to) | 2991-2995 |
| Number of pages | 5 |
| Journal | Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers |
| Volume | 40 |
| Issue number | 4 B |
| Publication status | Published - 2001 Apr 1 |
Keywords
- 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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Cite this
Inaba, Y., Onozu, T., Takami, S., Kubo, M., Miyamoto, A., & Imamura, A. (2001). Computational chemistry study on crystal growth of InGaN/GaN. Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, 40(4 B), 2991-2995.