Structural Analysis of Carbon-Added Na--Ga Melts in Na Flux GaN Growth by First-Principles Calculation

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概要

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• We investigated the fundamentals of the effect of C addition on Na flux GaN growth by first-principles calculation. We simulated C-added Na--Ga melts using molecular dynamics (MD) simulations to examine the local melt structure around a N atom. We also calculated C--N bond energy using constrained MD simulations. Results show that a N atom bonded to a C atom and there were no Ga atoms around the N atom because C--N bond energy was larger than Ga--N bond energy. This is the reason for the suppression of heterogeneous nucleation by C addition. It was also found that the C--N bond energy was affected by surrounding Ga atoms and that the C--N atomic distance increased with the Ga coordination number around the N atom.

• 2013-08-25

著者

• Maruyama Mihoko

  Graduate School Of Engineering Osaka University

• Mori Yusuke

  Graduate School Of Bionics Tokyo University Of Technology

• Imade Mamoru

  Graduate School Of Electrical Engineering Osaka University

• YOSHIMURA Masashi

  Graduate school of Electrical Engineering, Osaka University

• Kawamura Takahiro

  Graduate School of Engineering, Mie University, Tsu 514-8507, Japan

• Imabayashi Hiroki

  Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Morikawa Yoshitada

  Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Yamada Yuji

  Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Imade Mamoru

  Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

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