The impact of point defects on the optical and electrical properties of cubic ZrO2

Abstract

First-principles calculations based on the full-potential linear augmented plane wave approach are applied herein to investigate the electronic, optical, and electrical properties of intrinsic point defects in cubic ZrO2. The exchange–correlation potential is treated using the recent modified Becke–Johnson potential (TB-mBJ) proposed by Tran and Blaha in addition to the generalized gradient approximation (GGA), which successfully corrects the bandgap problem found in a wide range of materials when using the GGA alone. The energy of formation of the point defects is calculated after the optimization of atomic positions. The results indicate that the ZrO antisite has the lowest energy of formation and could be the acceptor defect responsible for the p-type conductivity of undoped cubic ZrO2. Besides, the TB-mBJ method is used to calculate various optical coefficients, including the complex refractive index and the absorption and transmittance coefficients. Furthermore, the electrical properties of each type of point defect are investigated by applying Boltzmann transport theory.