Structural stability, elastic and electronic properties of zincblende (GaN)_1/(ZnO)_1 superlattice: Modified Becke-Johnson exchange potential

摘要

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 band-gap 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-d repulsion of the Zn-N interface and the presence of the O p electron. The electron effective mass is found to be isotropic.