Electronic Band Structure of ZnO, CdO, MgO and related alloys

The electronic band structure of rocksalt CdO, ZnO, MgO and their ternary alloys are investigated using the empirical pseudopotential method and the virtual crystal approximation. This method is computationally efficient and highly advantageous when the band structure is needed on a very fine k-space mesh. A nonlocal pseudopotential correction with l = 2 symmetry is included for CdO and ZnO to account for the interaction between d and p electrons known in these materials. Additionally, an alloy compositional disorder potential term is included. Results are shown to agree well with known experimental band gap and band spacing energies. The cross over between direct and indirect minimum band gaps along with the conduction and valence band effective masses is studied for CdO, ZnO, MgO and their ternary alloys. Results have potential applications in optoelectronic devices.