We present first-principle methods on atomic structures and electronic properties of different Al/crystal-SiO₂ (Al/c-SiO₂) interface types. We found that O interface models have a larger interface energy and are more stable than the other two interface models. Compared to Si interface and SiO interface models, O interface models also have a larger electron potential barrier height. The band diagrams with different interface models are performed by the band alignment approach based on the projection of plane wave. Our calculations suggest that O interface models have a smaller virtual oxide thinning thickness. Consequently, the O interface models are resistant to dielectric breakdown than Si interface and SiO interface models.

我们提出了不同Al/晶体-SiO ₂ (Al/c-SiO ₂ ) 界面类型的原子结构和电子特性的第一性原理方法。我们发现 O 界面模型比其他两种界面模型具有更大的界面能并且更稳定。与 Si 界面和 SiO 界面模型相比，O 界面模型还具有更大的电子势垒高度。具有不同界面模型的能带图是通过基于平面波投影的能带对齐方法来完成的。我们的计算表明 O 界面模型具有较小的虚拟氧化物减薄厚度。因此，O 界面模型比 Si 界面和 SiO 界面模型更能抵抗介电击穿。