Understanding the Clean Interface between Covalent Si and Ionic Al2O3

Abstract

The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all interface Si atoms are fourfold coordinated due to the formation of Si-O and unexpected covalent Si-Al bonds in the new abrupt interface model. And the interface has perfect electronic properties in that the unpassivated interface has a large LDA band gap and no gap levels. These results show that it is possible to have clean semiconductor-oxide interfaces.

References in corpus (4)

• Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
• The interface between silicon and a high-k oxide
• Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations
• Structural and dielectric properties of amorphous ZrO2 and HfO2

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