Atomic and electronic structure of the Si/SrTiO3 interface -: art. no. 125323

We predict theoretically the wetting conditions for the layer-by-layer growth of thin SrTiO3 (STO) films on Si. The result is in agreement with our recent experiments. The state of the art band offset calculations identify two different possibilities for the band alignment at the Si-STO interface. A very small conduction band offset is predicted for the structure without the chemically induced localization at the interface, and a 0.9 eV conduction band offset is predicted for the structure with chemically induced localized interface states.