Properties of the In2O3-Si interface: An ab initio study of a model geometry.

The In2O3(001)-Si(001) heterojunction is studied by means of the ab initio density functional theory, quasiparticle corrections, and the super cell method. We construct a model interface based on the idea of a coincidence lattice, only Si-O interface bonds and biaxially strained In2O3.The properties of the interface and their consequences for the junction are mainly described in terms of electronic band levels and charge redistribution. The results indicate a type II heterostructure caused by interface dipole alteration due to electron rearrangements. [ABSTRACT FROM AUTHOR]