Theoretical study of wurtzite ZnO electronic structure by doping with alkaline earth element

The electronic structure of pure and an alkaline earth atom doped wurtzite ZnO has been investigated by using first-principles ultrasoft pseudopotential method. The calculation indicates that the band gap of ZnO narrowing with atomic number increasing, but still larger than the band gap undoped (except Ra), which shows the metallicity of alkaline earth stronger than the Zn's and that causes the level of electrons density distribution of oxygen towards the alkaline earth to become larger than it was Zn before.