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模拟子ALD/MLD混合薄膜的生长反应途径:DFT研究

Mario Mäkinen¹, Timo Weckman², Kari Laasonen¹

¹Department of Chemistry and Materials Science, School of Chemical Engineering, Aalto University, Kemistintie 1, 02150, Espoo, Finland. kari.laasonen@aalto.fi.

Physical chemistry chemical physics : PCCP

|June 11, 2024

概括

计算研究揭示了通过原子层沉积 (ALD) 和分子层沉积 (MLD) 制成的混合薄膜的反应途径. 在4-氨基中的基团在二甲基沉积过程中表现出更高的反应性.

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:

原子层沉积 (ALD) 和分子层沉积 (MLD) 用于创建混合薄膜.
实验制造是常见的,但对反应路径的计算理解缺乏.
甲基是一种用于ALD/MLD过程的前体.

研究的目的:

研究混合薄膜沉积过程中的反应机制和途径.
以计算方式确定基于二甲基的沉积过程的激活能量.
为了比较4-氨基和基前体的活性.

主要方法:

使用密度函数理论 (DFT) 的计算.
模拟了气相和表面反应.
分析了动力依赖的沉积过程.

主要成果:

确定了作为乙去除乙烯联体的多个途径.
4 - 氨基醇的基组表现出比它的氨基组更高的反应性.
的迁移到乙烯联体是复杂反应链中的关键步骤.

结论:

DFT提供了对混合薄膜沉积的复杂现象的关键见解.
了解这些反应途径可以优化ALD/MLD过程.
函数组的不同反应性会影响沉积结果.

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