Surface Properties of Transparent Conducting Oxides from First Principles: In2O3,SnO2,and ZnO

We combine density functional theory and most modern quasiparticle calculations based on many-body perturbation theory to investigate the electronic surface properties of the transparent conducting oxides In2O3, SnO2, and ZnO. We employ an alignment method based on the electrostatic potential to determine the ionization potentials and electron affinities for various surface orientations and terminations. We also calculate surface energies for different surface orientations and terminations of In2O3. We observe a large influence of the surface orientation and surface preparation technique on these fundamental quantities.