Electronic structures of wurtzite ZnO and ZnO/MgZnO quantum well

The band structures of wurtzite ZnO are calculated using the empirical pseudopotential method (EPM). The 8 parameters of the Zn and O atom pesudopotential form factors with Schluter's formula are obtained. The effective mass parameters are extracted by using k.p Hamiltonian to fit the EPM results. The calculated band edge energies (Eg, EA, EB, and EC) at Γ point are in good agreement with experimental results. The ordering of ZnO at the top of valence band is found to be A(Γ7)–B(Γ9)–C(Γ7) due to a negative spin–orbit (SO) splitting. Based on the band parameters obtained, the valence hole subbands of wurzite ZnO/MgxZn1−xO tensile-strained quantum wells (QWs) with different well widths and Mg compositions are calculated using 6-band k.p method.