Theoretical investigations of the electronic and optical properties of wurtzite and metastable rock-salt ZnO

Based on the density function pseudopotential method, the electronic structures and the optical properties for wurtzite and metastable rock-salt ZnO are comparatively investigated in detail. The differences in electronic structures between the two polymorphs lead to remarkable differences in their optical properties. A negative differential conduction effect is predicted for the metastable rock-salt ZnO. The stronger electron–photon coupling and the wider optical response region in the metastable rock-salt ZnO make it more suitable for optical applications especially in the extremely short-wave region (25–35 nm).