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  • 1
    Publication Date: 2016-02-25
    Description: The structural properties of a-HfO 2 /Ge(2 × 1)-(001) and a-ZrO 2 /Ge(2 × 1)-(001) interfaces were investigated with and without a GeO x interface interlayer using density-functional theory (DFT) molecular dynamics (MD) simulations. Realistic a-HfO 2 and a-ZrO 2 samples were generated using a hybrid classical-DFT MD “melt-and-quench” approach and tested against experimental properties. The oxide/Ge stacks were annealed at 700 K, cooled to 0 K, and relaxed providing the system with enough freedom to form realistic interfaces. For each high-K/Ge stack type, two systems with single and double interfaces were investigated. All stacks were free of midgap states; however, stacks with a GeO x interlayer had band-edge states which decreased the band gaps by 0%-30%. These band-edge states were mainly produced by under-coordinated Ge atoms in GeO x layer or its vicinity due to deformation, intermixing, and bond-breaking. The DFT-MD simulations show that electronically passive interfaces can be formed either directly between high-K dielectrics and Ge or with a monolayer of GeO 2 if the processing does not create or properly passivate under-coordinated Ge atoms and Ge’s with significantly distorted bonding angles. Comparison to the charge states of the interfacial atoms from DFT to experimental x-ray photoelectron spectroscopy results shows that while most studies of gate oxide on Ge(001) have a GeO x interfacial layer, it is possible to form an oxide/Ge interface without a GeO x interfacial layer. Comparison to experiments is consistent with the dangling bonds in the suboxide being responsible for midgap state formation.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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