Band gaps and quasiparticle energy calculations on ZnO, ZnS, and ZnSe in the zinc-blende structure by the GW approximation.

Oshikiri M., Aryasetiawan F.

We have calculated the quasiparticle band gaps of ZnO, ZnS, and ZnSe in zinc-blende structure within the GW approximation using a full random-phase approximation dielectric matrix. The linear muffin-tin orbital basis was used for this calculation and the 3d orbitals of the Zn atom were treated as valence band in every case. The calculated band gaps are 3.59, 3.97, and 3.10 eV for ZnO, ZnS, and ZnSe, respectively. The gaps of ZnS and ZnSe are in good agreement with the experimental values and so is the gap of ZnO if we compare it with the experimental optical gap of wurtzite ZnO.

Physical Review B, 60 10754-7, 1999.

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