Computational chemistry study on crystal growth of InGaN/GaN

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

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 journal › Article › peer-review

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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Computational chemistry study on crystal growth of InGaN/GaN. / Inaba, Yusaku; Onozu, Takayuki; Takami, Seiichi; Kubo, Momoji; Miyamoto, Akira; Imamura, Akira.

In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 40, No. 4 B, 01.04.2001, p. 2991-2995.

Research output: Contribution to journal › Article › peer-review

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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.",

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AU - Inaba, Yusaku

AU - Onozu, Takayuki

AU - Takami, Seiichi

AU - Kubo, Momoji

AU - Miyamoto, Akira

AU - Imamura, Akira

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N2 - 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.

AB - 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.

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KW - InGaN

KW - Periodic density functional theory calculations

KW - Tight-binding quantum chemical molecular dynamics calculations

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