Phase Properties of Different HfO2 Polymorphs: A DFT-Based Study

Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in the field of semiconductor integrated circuits. For HfO2, several crystal structures are possible, with different properties which can be difficult to describe detail from an experimental point view. In this study, detailed computational approach has been shown present complete analysis four HfO2 polymorphs, outlining intrinsic each phase on basis atomistic displacements. Methods: Density functional theory (DFT) based methods have used accurately chemical physical polymorphs. Corrective Hubbard (U) semi-empirical terms added exchange correlation energy order better reproduce excited-state Results: monoclinic resulted lowest cohesive energy, while orthorhombic showed peculiar due its ferroelectric behavior. DFT + U responses polymorphs applied field, and was least likely undergo defects as oxygen vacancies. Conclusions: The obtained results give deeper insight into differences excited states phenomena relation specific polymorph.