Journal
PHYSICAL REVIEW LETTERS
Volume 103, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.116101
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- U.S. Department of Energy [DE-AC36-08GO28308]
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The atomic and electronic structures of the (001)-Si/d(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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