First principle and experimental investigations on Mg-doped ZrO2 thin films for electronic, thermoelectric, and optical application

To study the Mg-doped ZrO 2 , the electronic, thermoelectric, and optical properties were characterized by first principle as well as experimental techniques. For experimental observations, the samples for pure ZrO 2 and Mg-doped ZrO 2 thin films were prepared. A noticeable difference was observed between the results of electronic, thermoelectric, and optical properties of pure and Mg-doped ZrO 2 thin films. The electronic properties extracted from simulations show that Mg-doped ZrO 2 , Mg-s, Zr-d, and O-p states provide the main contributions. The electrical conductivity and Seebeck coefficient present an increasing trend with doping of Mg content. The absorption coefficient trend shows that the material becomes more absorbing with the increase in Mg content. The refractive index reduces from ∼2.2 to ∼1.8. The content of Mg carries corroborates the substantial variation in optical parameters with varying energy ranges. The comparison is carried out between the results of optical properties deduced through simulations and spectroscopic ellipsometry.