在大气中调节的Perhydropolysilazane (PHPS) 转化:控制Si-O-N成分和揭示原子机制
Dingyu Hou1, Jilei Chen1,2, Yizheng Li2,3
1Beijing National Laboratory for Molecular Sciences, Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China.
澄清了多聚氨 (PHPS) 转化为二氧化材料的过程. 分子动力学模拟显示氧气和水的影响有着不同的途径,使得先进无机材料的可调 Si-O-N 组成成为可能.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 计算化学的计算化学
背景情况:
- 超聚氨酸 (PHPS) 是用于半导体的基材料的关键前体.
- 它的复杂结构和对大气的敏感性阻碍了对其转化机制到SiOx/SiOxNy的理解.
研究的目的:
- 阐明在不同的大气条件下控制PHPS热转换的原子化机制.
- 开发一个可靠的计算模型来模拟PHPS转换.
主要方法:
- 开发一个新的Si/N/O/H ReaxFF参数集.
- 在各种O气氛下的ReaxFF分子动力学 (MD) 模拟.
- 结果结构的协调分析.
主要成果:
- 对于O2和H2O有不同的通路:O2促进SiOx形成和表面被动化,而H2O则促进NH3释放和Si-N键裂变.
- Si-N四面体对大气很敏感;更高的O2有利于与四个N原子结合的Si原子.
- 通过控制转换大气层,可以调整PHPS衍生材料的Si-O-N组成.
结论:
- 该研究提供了对PHPS转换机制的原子洞察力.
- 结果为优化加工和提高材料性能提供了实际指导.
- 这项工作促进了PHPS高性能无机功能材料的合理设计.
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