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- W2023786019 abstract "We investigate the effect of O vacancies and B interstitial on the leakage current through monoclinic HfO2. Transport is calculated from a combination of first-principles molecular dynamics simulation using local-orbital density functional theory, and non-perturbative scattering theory. Five different defects were considered: (1) O vacancy at a three- and (2) a four-coordinated O site located in the HfO2 region, (3) O vacancy along a Hf–O–Si bond and (4) along a Si–O–Si bond at the Si/HfO2 interface, and (5) an interstitial B atom in the HfO2 region. Bulk vacancies decrease the leakage current because they act as hole, not electron traps, while an interface vacancy along the Si–O–Si bond has a minor effect on the leakage. On the other hand, a vacancy along the Hf–O–Si bond creates states in the Si band gap that strongly enhance the leakage current at a low bias. The presence of an interstitial B atom in bulk HfO2 enhances the leakage current possibly through a resonant tunneling mechanism." @default.
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- W2023786019 date "2003-09-01" @default.
- W2023786019 modified "2023-09-25" @default.
- W2023786019 title "Atomistic calculation of leakage current through ultra-thin metal-oxide barriers" @default.
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- W2023786019 doi "https://doi.org/10.1016/s0167-9317(03)00289-2" @default.
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