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

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.

RevTeX 4 pages, 3 eps figures

References in corpus (2)

• First-principles study of structural, vibrational and lattice dielectric properties of hafnium oxide
• Phonons and Lattice Dielectric Properties of Zirconia

Cited by in corpus (8)

• Structure and Dielectric Properties of Amorphous High-kappa Oxides: HfO2, ZrO2 and their alloys
• Competing Mechanisms between Dislocation and Phase Transformation in Plastic Deformation of Single Crystalline Yttria-Stabilized Tetragonal Zirconia Nanopillars
• Quasiparticle calculations of the electronic properties of ZrO${}_2$ and HfO${}_2$ polymorphs and their interface with Si
• Effective masses and complex dielectric function of cubic HfO2
• Energetics of intrinsic point defects in ZrSiO${}_4$
• An Improved Description of the Dielectric Breakdown in Oxides Based on a Generalized Weibull distribution
• Dielectric Properties of Noncrystalline HfSiON
• Optical vs electronic gap of hafnia by ab initio Bethe-Salpeter equation