Band parameters and electronic structures of wurtzite ZnO and ZnO/MgZnO quantum wells

The band structures of wurtzite ZnO are calculated by the empirical pseudopotential method (EPM). The eight parameters of the Zn and O atomic pseudopotential form factors are obtained with the formula of Schluter [Phys. Rev. B 12, 4200 (1975)]. The band parameters are extracted by using a k center dot p Hamiltonian to fit the EPM results. The calculated band-edge energies (E-g, E-A, E-B, and E-C) at the Gamma point are in good agreement with the experimental results. Based on the band parameters obtained, valence subbands of wurtzite ZnO/MgxZn1-xO tensile-strained quantum wells with different well widths and Mg compositions are calculated by the six-band k center dot p method.