LAUSR

Abstract t-ZrO2 is a promising structural and functional semiconductor material, which is widely used in the fields of oxygen sensors, solid fuel cells and coating materials. However, the effect on the structural stability mechanism and property of yttrium stabilized tetragonal zirconia is still unclear. In particular, for the Y-Vo-Y trimer structure of yttrium stabilized tetragonal zirconia, the influence of the interaction between Y atoms and Vo on the electronic and mechanical properties is not well understood. The results show that the Y11(Vo)-2NN(1) trimer structure is the most stable. In the other models, due to the effects of the Zr-4 d state and the O-2 p state, changes occur near the Fermi level, which improves the electronic transition between the valence band and the conduction band, and improves the electronic performance. As for mechanical properties, Y-doped and Vo compensation weaken the volume deformation resistance, shear deformation resistance and elastic stiffness of t-ZrO2. The hardness of doped with compensation structure increases slightly, while that of non-compensated structure decreases obviously, which is consistent with the change of B / G . Therefore, the interaction between double Y and Vo is through chemical bonding and charge balance to achieve the stability of the structure and electronic properties, while reducing the material's resistance to deformation.