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首页> 外文期刊>Journal of Physics, D. Applied Physics: A Europhysics Journal >Quantum mechanical theory of epitaxial transformation of silicon to silicon carbide
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Quantum mechanical theory of epitaxial transformation of silicon to silicon carbide

机译：硅硅外延变换的量子机械理论

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The paper focuses on the study of transformation of silicon crystal into silicon carbide crystal via substitution reaction with carbon monoxide gas. As an example, the Si( 1 0 0) surface is considered. The cross section of the potential energy surface of the first stage of transformation along the reaction pathway is calculated by the method of nudged elastic bands. It is found that in addition to intermediate states associated with adsorption of CO and SiO molecules on the surface, there is also an intermediate state in which all the atoms are strongly bonded to each other. This intermediate state significantly reduces the activation barrier of transformation down to 2.6 eV. The single imaginary frequencies corresponding to the two transition states of this transformation are calculated, one of which is reactant-like, whereas the other is product-like. By methods of quantum chemistry of solids, the second stage of this transformation is described, namely, the transformation of precarbide silicon into silicon carbide. Energy reduction per one cell is calculated for this 'collapse' process, and bond breaking energy is also found. Hence, it is concluded that the smallest size of the collapsing islet is 30 nm. It is shown that the chemical bonds of the initial silicon crystal are coordinately replaced by the bonds between Si and C in silicon carbide, which leads to a high quality of epitaxy and a low concentration of misfit dislocations.
机译：本文侧重于通过与一氧化碳气体取代反应的取代反应研究硅晶体转化为碳化硅晶体的研究。作为示例，考虑Si（1 0 0）表面。沿着反应途径的第一阶段的第一阶段的势能表面的横截面通过粗加的弹性带的方法计算。结果发现，除了与表面上的CO和SIO分子的吸附相关的中间状态之外，还存在中间状态，其中所有原子彼此强烈粘合。这种中间状态显着降低了转化的激活屏障下降到2.6eV。计算对应于该变换的两个转换状态的单个假想频率，其中一个是反应物的，而另一个是产品样。通过固体化学方法的方法，描述该转化的第二阶段，即，预先用硅的转化成碳化硅。针对该“崩溃”过程计算每一个单元的能量减少，并发现粘合能量。因此，得出结论，折叠胰岛的最小尺寸为30nm。结果表明，初始硅晶体的化学键在碳化硅中的Si和C之间的键合，这导致高质量的外延和低浓度的错位脱位。

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