Atomic structures and electronic properties of different interface types at Al/c-SiO2 interfaces

Abstract 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.