Electronic and optical properties of hafnia polymorphs

The band structure, dielectric constants and linear optical properties of the cubic, tetragonal and monoclinic HfO2 were calculated within density functional methods. The calculation were performed with both standard and hybrid density functionals which accurately reproduce the experimental band gaps. Electronic structures of hafnia polymorphs with oxygen vacancies were investigated. It was found out, that oxygen vacancy can be both electron and hole trap in HfO2. (C) 2011 Elsevier B.V. All rights reserved.