在表面沉积的表轴膜的晶体方向
Satoru Kaneko1,2, Takashi Tokumasu3, Manabu Yasui4
1Kanagawa Institute of Industrial Science and Technology (KISTEC), Ebina, Kanagawa, 243-0435, Japan. satoru@kistec.jp.
Scientific reports
|May 13, 2024
概括
预测上的表轴膜生长需要考虑超出热力学稳定性的晶体学因素. 吸附能量的计算准确地预测了薄膜的方向,经过氧化沉积实验验证.
科学领域:
- 材料科学 材料科学 材料科学
- 表面科学是一门学科.
- 计算材料科学科学 计算材料科学
背景情况:
- 由于扩散和化学反应,上直接氧化膜的生长具有挑战性.
- 仅仅热力学稳定性就不足以预测表轴生长,因为它缺乏晶体学考虑.
研究的目的:
- 为了研究晶体学因素在上表层氧化膜生长中的作用.
- 为了评估吸附能量计算对表轴方向的预测能力.
主要方法:
- 密度函数理论 (DFT) 用于计算吸附能量.
- 为了降低计算成本,采用了简化的"总能量" (ToE) 方法.
- 氧化 (MgO) 在 (Si) 基板上的实验沉积.
主要成果:
- 吸附能量的计算成功地预测了Si上的薄膜的表轴方向.
- 简化的ToE方法产生了与更计算密集型方法一致的结果.
- 实验性X射线衍射证实Si上MgO的立方对立方增长,符合理论预测.
结论:
- 吸附能量是预测上表轴膜生长方向的关键因素.
- 计算方法,即使是简化的方法,也可以准确地指导实验性薄膜沉积.
- 这种方法为半导体基板上氧化膜的受控表轴生长提供了一条途径.
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