Journal of Electronic Materials

, Volume 37, Issue 5, pp 743–748

First-Principles Studies of Metal (111)/ZnO{0001} Interfaces

Open Access


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.


ZnO first principles metal/ZnO interface Schottky barrier height 

Copyright information

© TMS 2007

Authors and Affiliations

  1. 1.Department of Electrical and Computer EngineeringThe Ohio State UniversityColumbusUSA

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