Study of properties of (Mg, Al)-codoped ZnO with GGA and mBJ approximations

• GPW combined with FP-LAPW approach give a good description of physical properties of Al and Mg codoped ZnO.
• Mg and Al codoping ZnO cause little lattice deformation.
• A slight decrease of the absorption and a blue shift of the edge transmittance in UV range with increasing Mg doping.
• The electrical conductivity is enhanced at low concentration of Al and Mg.

The physical properties of the codoped ZnO system Zn1−x−yMgxAlyOZn1−x−yMgxAlyO were studied using a Gaussian and plane waves basis set method implemented in CP2K code, combined to the modified Becke–Johnson potential approximation implemented in the Wien2k code. We have found that the magnesium doped ZnO enhances the optical properties and induces a blue shift in the optical band gap, but reduces its electrical properties. The incorporation of a low Mg concentration in Al doped ZnO achieves a good electrical conductivity and high transmittance. These results make this material a suitable candidate for electronic transparent devices.