Enhanced the physical properties through the oxygen vacancy in (Eu1-xScx)2Zr2O7 Zirconate pyrochlore

Abstract The interest to study pyrochlores was the diver's electronic, magnetic and optical properties by using density functional theory (DFT) with GGA-mBJ functional. The first-principles calculations are performed to study the structural stabilities by calculating the formation energy for (Eu1-xScx)2Zr2O7-δ with 0 ≤ x ≤ 1, δ = 1.7 and 3.5%. This proved that the existence of the oxygen vacancy in the Zirconate pyrochlore become more favorable. However, The effect of doping has been investigated by varying the concentrations of scandium to understand its effect on the electronic density of state. It's noticed an important shift from the half metal in Eu2Zr2O7 with an important magnetic moment to a predicting p-type semiconductor with 3 eV of band gap of Sc2Zr2O7. Moreover, to interpret the role of doping in tailoring the absorption wavelength region, absorption spectrum and other optical parameters of Zirconate pyrochlore are plotted. It's observed that these doping present a significant absorption coefficient in the UV–Visible range. In contrast, the electrical properties of each compound have been investigated by using the Boltzmann transport theory. Overall, the results can be used to adapt the physical properties of Zirconate pyrochlore in UV–Visible region.