Field evaporation of insulators and semiconductors: Theoretical insights for ZnO

We look at the new challenges associated with Atom Probe Tomography of insulators and semiconductors with regard to local fields inside and on the surface of such materials. The theoretical discovery that in high fields the band gap in these materials is drastically reduced to the point where at the evaporation field strength it vanishes will be crucial in our discussion. To understand Atom Probe results on the field evaporation of insulators and semiconductors we use density functional theory on ZnO clusters to follow the structural and electronic changes during field evaporation and to obtain potential energy curves, HOMO–LUMO gaps, field distributions, desorption pathways and fragments, dielectric constants, and polarizabilities. We also examine the effects of electric field reversal on the evaporation of ZnO and compare the results with Si. •The effects of high electric fields on ZnO are analyzed by ab-initio calculations.•High electric fields induce an insulator to metal transition.•Closure of the HOMO–LUMO gap occurs during field evaporation.•A small cluster can reproduce bulk dielectric values reasonably well.