Development of a ReaxFF reactive force field for Si/Ge/H systems and application to atomic hydrogen bombardment of Si, Ge, and SiGe (100) surfaces
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- 作者：George Psofogiannakis psofogia77@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Adri C.T. van Duin ; acv13@psu.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Reactive force field ; Germanium ; Silicon ; H-plasma ; Semiconductor ; Etching
- 刊名：Surface Science
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：646
- 期：Complete
- 页码：253-260
- 全文大小：1265 K
文摘
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A new Si/Ge/H ReaxFF force field was developed for use in MD reactive simulations.
It was used to simulate H atom bombardment of the (100) surface of Si, Ge, and SiGe.
The Ge (100) surface is more resistant to hydrogenation and etching than Si (100).
H atoms penetrate to the subsurface layers easier and deeper in Ge compare to Si.
SiGe alloys are more susceptible to near-surface amorphization compared to Si, Ge.