Understanding the Clean Interface between Covalent Si and Ionic Al2O3

Details Understanding the Clean Interface between Covalent Si and Ionic Al2O3 Understanding the Clean Interface between Covalent Si and Ionic Al2O3

2009-09-09

arxiv.org/abs/0909.1716v1

Phys. Rev. Lett. 103, 116101 (2009)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevLett.103.116101

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.

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