Atomistic insights into bias-induced oxidation on passivated silicon surface through ReaxFF MD simulation
Atomistic insights into bias-induced oxidation on passivated silicon surface through ReaxFF MD simulation
复制标题
通过 ReaxFF MD 模拟对钝化硅表面偏压诱导氧化的原子洞察
DOI：
10.1016/j.apsusc.2023.157253
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发表时间：
2023
影响因子：
6.7
通讯作者：
Gao J
中科院分区：
文献类型：
--
作者：
Gao J
该研究通过ReaxFF分子动力学模拟研究了偏压诱导的氧化，以弥补原子尺度上物理化学反应理解的知识空白。这样的理解是至关重要的，以实现准确的工艺控制偏置诱导局部阳极氧化纳米光刻。在这项工作中，我们模拟偏置诱导氧化通过施加电场钝化硅表面，并进行了详细的分析模拟结果，以确定参与反应的主要化学成分和它们各自的作用。与表面钝化相反，偏置诱导氧化主要导致氧化膜中产生Si-O-Si键，同时沿着H2 O的消耗和水层中H3 O+的产生，而氧化表面的化学组成基本保持不变，为Si-O-H、Si-H、Si-H2、H2 O-Si和Si-O-Si键的混合物。此外，参数研究表明，电场强度和湿度的增加并没有显着改变表面的化学成分，但显着增强偏压诱导氧化，如模拟结果中的Si-O-Si键和氧化物厚度的增加所示。仿真结果与实验结果吻合较好。
The study investigated the bias-induced oxidation through ReaxFF molecular dynamics simulations in order to bridge the knowledge gaps in the understanding of physical–chemical reaction at the atomic scale. Such an understanding is critical to realise accurate process control of bias-induced local anodic oxidation nanolithography. In this work, we simulated bias-induced oxidation by applying electric fields to passivated silicon surfaces and performed a detailed analysis of the simulation results to identify the primary chemical components involved in the reaction and their respective roles. In contrast to surface passivation, bias-induced oxidation led mainly to the creation of Si–O–Si bonds in the oxide film, along with the consumption of H2O and the generation of H3O+in the water layer, whereas the chemical composition on the oxidised surface remained essentially unchanged with a mixture of Si–O–H, Si–H, Si–H2, H2O–Si and Si–O–Si bonds. Furthermore, parametric studies indicated that increased electric field strength and humidity did not significantly alter the surface chemical composition but notably enhanced the bias-induced oxidation, as indicated by the increased number of Si–O–Si bonds and oxide thickness in simulation results. A good agreement is achieved between the simulation and experimental results.