The effect of co-existing cations on optical conductivity and absorption in Hf0.5Zr0.5O2 system: A first-principles study

We report the optical properties of monoclinic Hf0.5Zr0.5O2 system calculated using the plane-wave method within the generalized gradient approximation. We also calculated the properties of monoclinic ZrO2 and HfO2 systems as the references. As a result, the systems show the significant optical dichroism between xy plane and z-axis indicated by the significant differences between the real-part optical conductivities along both directions. Additionally, the increase of dielectric constant is proportional with the absorption edge decrease for each axis, which verifies the Penn model. This work shows that the doping treatment significantly tunes the optical properties of Hf1-xZrxO2 system. This report presents the essential properties for novel functional device applications.