[Published online Journal of Computer Chemistry, Japan Vol.15, 244-245, by J-STAGE]
<Title:> 分子動力学シミュレーションによる基板の極性がZnO結晶成長プロセスに与える影響の解明
<Author(s):> 川岸 俊介, 許 競翔, 大谷 優介, 西松 毅, 樋口 祐次, 尾澤 伸樹, 久保 百司
<Corresponding author E-Mill:> momoji(at)imr.tohoku.ac.jp
<Abstract:> We examine the effect of polarity of a ZnO substrate on the crystal growth process in physical vapor deposition via molecular dynamics simulation. First, we irradiate ZnO molecules at a velocity of 900 m/s on O-polar, Zn-polar, and nonpolar ZnO substrates and evaluate the crystallinity of the formed ZnO thin film. In the formed thin films on the O-polar and Zn-polar substrates, 8-membered rings are partly observed, while a normal ZnO crystal consists of only 6-membered rings. Thus, the formed thin films on the O-polar and Zn-polar substrates have O and Zn atomic defects. On the other hand, the formed thin film on the nonpolar substrate consists of only 6-membered rings and does not have the atomic defects. We reveal the crystal growth process of ZnO thin films at atomic scale and find that high-quality thin film is formed on the nonpolar substrate.
<Keywords:> Keywords Crystal growth, ZnO, Atomic defect, Polar substrate, Nonpolar substrate, Molecular dynamics simulation
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0056/_article/-char/ja/
<Title:> 分子動力学シミュレーションによる基板の極性がZnO結晶成長プロセスに与える影響の解明
<Author(s):> 川岸 俊介, 許 競翔, 大谷 優介, 西松 毅, 樋口 祐次, 尾澤 伸樹, 久保 百司
<Corresponding author E-Mill:> momoji(at)imr.tohoku.ac.jp
<Abstract:> We examine the effect of polarity of a ZnO substrate on the crystal growth process in physical vapor deposition via molecular dynamics simulation. First, we irradiate ZnO molecules at a velocity of 900 m/s on O-polar, Zn-polar, and nonpolar ZnO substrates and evaluate the crystallinity of the formed ZnO thin film. In the formed thin films on the O-polar and Zn-polar substrates, 8-membered rings are partly observed, while a normal ZnO crystal consists of only 6-membered rings. Thus, the formed thin films on the O-polar and Zn-polar substrates have O and Zn atomic defects. On the other hand, the formed thin film on the nonpolar substrate consists of only 6-membered rings and does not have the atomic defects. We reveal the crystal growth process of ZnO thin films at atomic scale and find that high-quality thin film is formed on the nonpolar substrate.
<Keywords:> Keywords Crystal growth, ZnO, Atomic defect, Polar substrate, Nonpolar substrate, Molecular dynamics simulation
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0056/_article/-char/ja/
