Structural and Electronic properties of cubic (GaN)$_1$/(ZnO)$_1$ superlattice: Modified Becke-Johnson exchange potential

TL;DR

This study investigates the structural and electronic properties of a cubic (GaN)$_1$/(ZnO)$_1$ superlattice using advanced computational methods, highlighting the impact of a modified Becke-Johnson exchange potential on bandgap and effective masses.

Contribution

It introduces the use of the modified Becke-Johnson exchange potential to accurately predict the electronic properties of the superlattice, improving upon previous methods.

Findings

Bandgap is slightly indirect and reduced compared to pure GaN and ZnO.

Electron effective mass is isotropic.

Good agreement between computational methods and experimental data.

Abstract

The structural and electronic properties of new structural cubic (GaN)$_1$/(ZnO)$_1$ superlattice have been investigated using two different theoretical techniques: the full potential-linearized augmented plane wave (FP-LAPW) method and the linear combination of localized pseudo atomic orbital (LCPAO). The new modified Becke-Johnson (mBJ) exchange potential is chosen to improve the bandgap of the superlattice and effective masses. The bandgap is found to be slightly indirect and reduced from 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. Good agreement is obtained between two used methods and with available theoretical and experimental data.