Structural and Electronic Properties of Oxygen Vacancies in Monoclinic HfO2
Keyword(s):
Band Gap
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AbstractWe study structural and electronic properties of the oxygen vacancy in monoclinic HfO2 for five different charge states. We use a hybrid density functional to accurately reproduce the experimental band gap. To compare with measured defect levels, we determine total-energy differences appropriate to the considered experiments. Our results show that the oxygen vacancy can consistently account for the defect levels observed in optical absorption, direct electron injection, and trap-assisted conduction experiments.
2016 ◽
Vol 144
(18)
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pp. 184304
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2016 ◽
Vol 18
(33)
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pp. 23407-23411
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2016 ◽
Vol 675-676
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pp. 15-18
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2018 ◽
Vol 20
(32)
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pp. 20970-20980
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