LAUSR

Abstract The effect of oxygen vacancy formation on the stability, structural, electronic, and optical properties of the ZnAl2O4(100) surface was investigated by using the first-principles method. The obtained results show that, in the case of the Free-defect surface, the AlO2-terminated surface is more stable than the Zn-terminated surface. The results of structural relaxation show that, for each surface termination, the interlayer distances near the surface oscillate in a damping style. In addition, the work function values and the optical properties of these two surfaces are quite different. Our results show that the work function of the Zn-terminated surface is at least 2 times smaller than that of the AlO2 surface. On the other hand, ab initio thermodynamic calculations show that the O reduction occurs in the case of the AlO2 surface under all growth conditions, while, there is no evidence for O reduction in the case of the Zn-terminated surface. Our results show also that neutral oxygen vacancies can affect greatly the electronic and optical properties of the ZnAl2O4(100) surface.