Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces

The thermodynamic stability of four experimentally observed low-index surfaces of bcc indium oxide (In2O3) is investigated by means of density functional theory calculations. The influence of the environment is studied as well as the influence of hydrogen and water. We find that (001) surfaces exhibit the most complex reconstructions. The influence n-type dopants (Sn), as well as the in-plane lattice strain is studied for the (001) orientation. Finally, scanning tunneling microscopy images are presented and discussed in light of recent experiments.