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• W2292495250 abstract "The structural properties of a-HfO2/Ge(2 × 1)-(001) and a-ZrO2/Ge(2 × 1)-(001) interfaces were investigated with and without a GeOx interface interlayer using density-functional theory (DFT) molecular dynamics (MD) simulations. Realistic a-HfO2 and a-ZrO2 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 GeOx 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 GeOx 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 GeO2 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 GeOx interfacial layer, it is possible to form an oxide/Ge interface without a GeOx interfacial layer. Comparison to experiments is consistent with the dangling bonds in the suboxide being responsible for midgap state formation." @default.
• W2292495250 created "2016-06-24" @default.
• W2292495250 creator A5028030922 @default.
• W2292495250 creator A5034521455 @default.
• W2292495250 creator A5074463753 @default.
• W2292495250 date "2016-02-24" @default.
• W2292495250 modified "2023-09-23" @default.
• W2292495250 title "Density-functional theory molecular dynamics simulations of a-HfO₂/Ge(100)(2 × 1) and a-ZrO₂/Ge(100)(2 × 1) interface passivation" @default.
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• W2292495250 doi "https://doi.org/10.1063/1.4941947" @default.
• W2292495250 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26931715" @default.
• W2292495250 hasPublicationYear "2016" @default.
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