Calculated properties of point native defects and p-type conductivity of ZnRh2O4

Abstract

Energy levels and formation energies of point native defects, i.e., of vacancies, interstitials, and cation antisites, in ZnRh2O4 were analyzed by first principles density-functional theory-generalized gradient approximation calculations. There are two dominant defects, the Zn vacancy and the ZnRh antisite, which are characterized by very low formation energies, particularly in the O-rich conditions. Both defects are shallow acceptors, and they can be responsible for the observed p-type conductivity of ZnRh2O4. They can also compensate intentional donors making n-conductivity difficult to achieve. In p-ZnRh2O4, the dominant native donor is the RhZn antisite. The O sublattice is robust, since the calculated formation energies of relevant defects exceed 2.5 eV, and thus their equilibrium concentrations are negligible.