<i>F</i> Centers versus Dimer Vacancies on ZnO Surfaces: Characterization by STM and STS Calculations

Abstract

Not what you'd expect: Contrary to what is usually believed for oxide surfaces, density functional calculations show that not F centers but missing ZnO dimers are the thermodynamically most favorable type of atomic defect on the nonpolar ZnO surface. Simulated STM data may serve as a fingerprint for experimental identification of the different surface defect types. The picture shows a tunneling tip over ZnO (Zn gray, O red, W blue) with the corresponding STM image in between.