Energetics and Electronic Structure of Stacking Faults in ZnO

Yanfa Yan, G. M. Dalpian, M. M. Al-Jassim, Su Huai Wei

Research output: Contribution to journalArticlepeer-review

91 Scopus Citations


The energetics and electronic structures of basal-plane stacking faults in wurtzite (WZ) ZnO are studied using first-principles density-functional total energy calculations. All the basal-plane stacking faults are found to have very low formations energies. They also introduce a downward shift at the conduction-band minimum (CBM). However, plane-averaged charge densities of the CBM state reveal that the CBM states are not very localized, indicating that these stacking faults should be electronically inert. The high concentration of these stacking faults can result in embedded zinc-blende (ZB) ZnO surrounded by WZ materials. The WZ/ZB interface exhibits a type-II lineup with ΔE V≈0.037 eV and ΔEC≈0.147 eV.

Original languageAmerican English
Article numberArticle No. 193206
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
StatePublished - Nov 2004

NREL Publication Number

  • NREL/JA-520-37869


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