Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.73.104101
Title: Native point defects in yttria and relevance to its use as a high-dielectric-constant gate oxide material: First-principles study
Authors: Zheng, J.X.
Ceder, G.
Maxisch, T.
Chim, W.K. 
Choi, W.K. 
Issue Date: 2006
Source: Zheng, J.X., Ceder, G., Maxisch, T., Chim, W.K., Choi, W.K. (2006). Native point defects in yttria and relevance to its use as a high-dielectric-constant gate oxide material: First-principles study. Physical Review B - Condensed Matter and Materials Physics 73 (10) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.73.104101
Abstract: Yttria (Y2 O3) has become a promising gate oxide material to replace silicon dioxide in metal-oxide-semiconductor devices. Using a first-principles approach the electronic structure, defect structure, and formation energy of native point defects in Y2 O3 are studied. Vacancies, interstitials, and antisites in their relevant charge states are considered. We find that within the band gap of Y2 O3 oxygen vacancies, oxygen interstitials, yttrium vacancies, and yttrium interstitials can be stable depending on the Fermi level and external chemical potentials. When the Fermi level is constrained to be within the band gap of silicon, oxygen vacancies are the dominant defect type under low oxygen chemical potential condition. A higher oxygen chemical potential leads to oxygen interstitials and ultimately yttrium vacancies. © 2006 The American Physical Society.
Source Title: Physical Review B - Condensed Matter and Materials Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/56769
ISSN: 10980121
DOI: 10.1103/PhysRevB.73.104101
Appears in Collections:Staff Publications

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