Band gap engineering of ZnSnN2/ZnO (001) short-period superlattices via built-in electric field

Using density-functional-theory calculations combined with hybrid functional, we investigate the band gaps and built-in electric fields of ZnSnN2/ZnO (001) short-period superlattices. The band gap of ZnSnN2/ZnO (001) superlattice can be tuned from 1.9 eV to 0 eV by varying the thickness of both the ZnSnN2 and ZnO regions. Compared to the III-nitride superlattices, stronger built-in electric fields, induced by the polarizations, form inside the ZnSnN2/ZnO superlattices. The lowest electron and uppermost hole states are mainly localized at the two opposite interfaces of the superlattice, but the tails of the lowest electron states extend over several atomic layers. Based on the electrostatic argument, we demonstrate that variations of the band gap are approximately described by a geometric factor. The influence of the in-plane strain is also discussed. The results will be valuable in the design of ZnSnN2/ZnO heterostructures for electronics and optoelectronics applications. Published by AIP Publishing.