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We investigate the effect of basal-plane stacking faults on the structural,electronic, and polarization properties of wurtzite GaN and ZnO. Thistheoretical study is performed within density-functional theory (DFT) usingperiodic hexagonal supercells. Both formation energies and band structures areobtained by means of total-energy calculations. The type-I stacking fault isobserved to have the lowest formation energy, followed by type-II and finallythe extrinsic stacking fault. In order to overcome the inherent shortcoming ofDFT in reproducing band gaps, the generalized-gradient approximation is used incombination with the modified Becke-Johnson functional. It is shown that allstacking faults studied maintain a direct gap whose value is lower than that inthe ideal defect-free crystals. The lowering in the band gap allows thecreation of quantum-well regions at wurtzite/zincblende interfaces. Inaddition, we provide a consistent set of polarization parameters derived fromthe Berry-phase method. We find a trend of decreasing (increasing) spontaneouspolarization and piezoelectric coefficient (polarization charge) in going fromtype-I to type-II to extrinsic stacking faults. We compare our results toexperimental and theoretical data available from the literature and explain theobserved trends in terms of the properties of the wurtzite and zincblendepolytypes of both materials.

Energetics, electronic structure and electric polarization of basal stacking faults in wurtzite GaN and ZnO