First Principles Studies of Electronic, Mechanical and Optical Properties of Cr-doped Cubic ZrO2

Abstract Cubic ZrO2 has strong mechanical properties, however, its weak electronic and optical properties limit practical applications. We demonstrate Cr-doping can be an efficient approach to overcome this limitation. We have performed a detailed first principles study on the electronic structure, mechanical and optical properties of Cr-doped c-ZrO2 with different doping concentrations. Calculations reveal that Cr has introduced some localized states into the host band gap which allows easier electron transfer. The 6% doping concentration weakens the mechanical properties, however, improves the static dielectric constant, as well as the extinction coefficient, reflectivity and refractive coefficient in the visible wavelength range. Most of all, a small amount of Cr doping can cause a slightly difference in refractive index to achieve more efficient high-temperature optical waveguide applications of ZrO2. Therefore, both electronic and optical performances of cubic ZrO2 can be potentially improved by Cr-doping, at an acceptable expense of its mechanical functions.