Structural stability, elastic and electronic properties of zincblende (GaN)1/(ZnO)1 superlattice: Modified Becke–Johnson exchange potential

The structural stability, elastic and electronic properties of hypothetical zincblende (GaN)1/(ZnO)1 superlattice structure have been investigated using two different theoretical techniques: the full potential-linearized augmented plane wave method and the linear combination of localized pseudo-atomic orbital. The new modified Becke–Johnson exchange potential is chosen to improve the bandgap and the effective masses of the studied superlattice. The bandgap is found to be slightly indirect and reduced than those of pure GaN and ZnO. The origin of this reduction is attributed to the p–dp–d repulsion of the Zn–N interface and the presence of the O p electron. The electron effective mass is found to be isotropic.