Electronic structures of wurtzite ZnO and ZnO/MgZnO quantum well

• Published in: Journal of crystal growth 2006-01, Vol.287 (1), p.28-33
• Main Authors: Fan, W.J., Abiyasa, A.P., Tan, S.T., Yu, S.F., Sun, X.W., Xia, J.B., Yeo, Y.C., Li, M.F., Chong, T.C.
• Format: Article
• Language: English
• Subjects: A1. Computer simulation; A1. Low dimensional structures; B1. Zinc compounds; B2. Semiconducting II–VI materials; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic transport in multilayers, nanoscale materials and structures; Exact sciences and technology; Materials science; Nanoscale materials and structures: fabrication and characterization; Physics; Quantum wells
• ISSN: 0022-0248; 1873-5002
• DOI: 10.1016/j.jcrysgro.2005.10.037

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 ( E g, E A, E B, and E C) 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(Γ 7)–B(Γ 9)–C(Γ 7) due to a negative spin–orbit (SO) splitting. Based on the band parameters obtained, the valence hole subbands of wurzite ZnO/Mg x Zn 1− x O tensile-strained quantum wells (QWs) with different well widths and Mg compositions are calculated using 6-band k.p method.