Abstract
The atomic and electronic structures for various metal (111)/ZnO{111} interfaces were studied by first-principles calculations based on density functional theory. The Schottky barrier heights (SBHs) were evaluated for Al, Ag, and Au/ZnO interfaces. SBHs at metal/ZnO polar interfaces were found to be very sensitive to the specific interface chemical bonding. Interface metal-zinc bonding tends to give Ohmic contacts, while the contribution of metal-oxygen bonds depends on the specific metal: simple metals gives Ohmic contacts whereas noble metals gives Schottky-like behavior. We discussed the implications of these results for controlling the formation of metal/ZnO contacts.
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Acknowledgement
The authors gratefully acknowledge Dr. Yuanping Feng at the National University of Singapore for the computation resources. We acknowledge Office of Naval Research Grant N00014-03-1-0001 (Colin Wood) for support of oxide electronic materials studies.
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Dong, Y., Brillson, L. First-Principles Studies of Metal (111)/ZnO{0001} Interfaces. J. Electron. Mater. 37, 743–748 (2008). https://doi.org/10.1007/s11664-007-0295-1
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DOI: https://doi.org/10.1007/s11664-007-0295-1