Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles
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Date
2011
Authors
Elliott, Simon D.
Greer, James C.
Journal Title
Journal ISSN
Volume Title
Publisher
AIP Publishing
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Abstract
Atomic-scale models of the abrupt high-k/Ge interface with a range of suboxide stoichiometries GeO(x) are presented and compared to their Si analogs. Molecular dynamics and geometry optimization were carried out at the density functional theory level to yield structures and energetics. Cohesion across the interface becomes stronger with increasing oxidation of the Ge suboxide. Three-coordinate Ge is identified as the main defect and is formed at low energetic cost, which accounts for the observed abundance of defects at oxide/Ge interfaces. The optimum low temperature interface is defect-free, predominantly Ge(2+) with some Ge(+). (C) 2011 American Institute of Physics. (doi:10.1063/1.3554703)
Description
Keywords
Augmented-wave method , Basis-set , Oxidation , Surface , Germanium , Elemental semiconductors , Interface structure , Oxidation , Crystal defects
Citation
Elliott, S. D. and Greer, J. C. (2011) 'Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles', Applied Physics Letters, 98(8), pp. 082904. doi: 10.1063/1.3554703
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© 2011 American Institute of Physics.This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Elliott, S. D. and Greer, J. C. (2011) 'Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles', Applied Physics Letters, 98(8), pp. 082904 and may be found at http://aip.scitation.org/doi/abs/10.1063/1.3554703