非晶结构促进硅氧化的原子起源,Applied Surface Science

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非晶结构促进硅氧化的原子起源
Applied Surface Science ( IF 6.3 ) Pub Date : 2020-02-01 , DOI: 10.1016/j.apsusc.2019.144437
Xingfan Zhang , Yunrui Duan , Xinyue Dai , Tao Li , Yujie Xia , Peiru Zheng , Hui Li , Yanyan Jiang

摘要晶体硅 (c-Si) 和非晶硅 (a-Si) 中的原子排列明显不同，这会影响氧化过程中的表面重组和由此产生的 Si/氧化物界面结构。在这里，基于反应性分子动力学模拟，我们阐明了非晶结构促进的硅氧化与 a-Si 中的结构缺陷有关。a-Si 表面随机分布的结构缺陷不仅会引起 O2 的“选择性吸附”，促进解离，而且会导致氧化物像岛一样成核并结合成氧化膜，与逐层沉积相比-c-Si 表面上的层氧化物生长。此外，a-Si 中的缺陷为氧渗透到 a-Si 结构中提供了一条简单的途径，从而导致比 c-Si 更高的氧化速率和更厚的氧化层。还深入讨论了非晶氧化膜在高温下的相分离和热结晶。这项研究提供了对原子结构在决定氧化机制、氧化物生长动力学和由此产生的硅上氧化物结构中的关键作用的更好理解，这表明制造超薄氧化膜以满足微电子和材料的特定要求的关键。光伏应用。

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Atomistic Origin of Amorphous-Structure-Promoted Oxidation of Silicon

Abstract The atomic arrangements in the crystalline silicon (c-Si) and amorphous silicon (a-Si) are distinctly different, which affects the surface restructuring during oxidation and the resulting Si/oxide interfacial structures. Here, based on reactive molecular dynamics simulations, we elucidate that the amorphous-structure-promoted oxidation of silicon is associated with the structural defects in the a-Si. Randomly distributed structural defects on the surface of the a-Si not only induce a “selective adsorption” of O2 which facilitates the dissociation, but also cause the oxides to nucleate like islands and combine into the oxide film, in comparison to the layer-by-layer oxide growth on the c-Si surface. Moreover, the defects in the a-Si provide an easy pathway for the penetration of oxygen into the a-Si structure, thus resulting in higher oxidation rate and thicker oxide layer than those in the c-Si. The phase separation and thermal crystallization of the amorphous oxide films at high temperatures are also discussed in depth. This study provides a better understanding of the crucial role of atomic structure in determining the oxidation mechanism, the oxide growing kinetics and the resulting oxide structures on silicon, which suggests the key to fabricate ultra-thin oxide films to fulfill the specific requirements of microelectronic and photovoltaic applications.

更新日期：2020-02-01

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