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理论计算已逐渐成为从原子尺度上研究Si/SiO2界面特性的必要手段,选择合适的Si/SiO2界面原子结构模型是准确计算Si/SiO2界面特性的前提。梳理比较了Si/SiO2界面特性研究方面目前主要的实验研究结果及其理论计算结果,介绍了Si/SiO2界面原子结构模型及其特点。并从Si衬底晶向、过渡区的组成与厚度以及电子特性方面,分析了这些模型的优缺点及其适用性。认为以亚氧化态Si作为过渡层的模型能更好地解释实验数据,并适用于界面结构特性和电子特性等的仿真计算。本研究对改进Si/SiO2原子结构模型、研究界面缺陷以及在原子尺度上分析界面缺陷对器件特性影响有着重要的意义。
Theoretical calculation has gradually become the necessary means to study the Si / SiO2 interface characteristics from the atomic scale. Choosing a suitable Si / SiO2 interface atomic structure model is the premise for accurately calculating the Si / SiO2 interface characteristics. The main experimental results and theoretical calculation results of Si / SiO2 interfacial properties are compared and combed. The atomic structure model of Si / SiO2 interface and its characteristics are also introduced. The advantages and disadvantages of these models and their applicability are analyzed from the aspect of the Si substrate orientation, the composition and thickness of the transition region and the electronic properties. It is considered that the model with sub-oxidized Si as the transition layer can better explain the experimental data and is suitable for the simulation calculation of the interface structural characteristics and electronic properties. This study is of great significance to improve the Si / SiO2 atomic structure model, study the interface defects and analyze the influence of the interface defects on the device characteristics at the atomic scale.