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First-principles theoretical evaluation of crystalline zirconia and hafnia as gate oxides for Si microelectronics

V. Fiorentini·G. Gulleri
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Abstract

Parameters determining the performance of the crystalline oxides zirconia (ZrO_2) and hafnia (HfO_2) as gate insulators in nanometric Si electronics are estimated via ab initio calculations of the energetics, dielectric properties, and band alignment of bulk and thin-film oxides on Si (001). With their large dielectric constants, stable and low-formation-energy interfaces, large valence offsets, and reasonable (though not optimal) conduction offsets (electron injection barriers), zirconia and hafnia appear to have a considerable potential as gate oxides for Si electronics.

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V. Fiorentini, G. Gulleri. 2002-08-07. First-principles theoretical evaluation of crystalline zirconia and hafnia as gate oxides for Si microelectronics. https://doi.org/10.1103/physrevlett.89.266101

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