In this study, we explored the electronic and optical properties of Cubic Zirconium
Dioxide (c-ZrO2) by employing different methods based on Density Functional Theory
(DFT) as incorporated in Materials Studio. Cubic Zirconium Dioxide is an attractive
candidate due to wide technological applications such as solar application and other
ceramic applications. Firstly, we optimized the structure for further calculations of
subjected properties with the considered methods. Band structure and density of states are
investigated by considering the optimized structures. For the exploration of optical
properties of c-ZrO2, we considered the dielectric function, absorption spectrum and
refractive index of optimized structure of c-ZrO2. From calculated band structures, it is
observed that the nature of bandgap is Direct Band gap that reflects its importance as an
insulator. Furthermore, our calculated density of states of c-ZrO2 reflects that the valence
and conduction bands are constructed by p-type electrons of Oxygen and d-type electrons
of Zirconium. For the study of optical properties, we calculated the refractive index,
absorption spectrum and dielectric function.
Keywords: Cubic Zirconium Dioxide, Density Functional Theory, Optical properties,
Bandgap, Refractive index.