AbstractThe bonding, electronic structure and valence band offsets are calculated for various atomic models of interfaces between Si and high dielectric constant insulators ZrO2 and SrTiO3. A non-polar face of the oxide does not necessarily give a semiconducting interface, because of the need to fill Si dangling bond states on the Si side. This can be achieved by stoichiometry changes. Band offsets of semiconducting interfaces are generally the same as those found from bulk charge neutrality levels, indicating no dipole layers. Dipole layers are present at some configurations, where the offset is then changed by up to 1 eV. The states of hydrogen in the oxides are also considered.
Atomic structure, electronic structure and optical response of metal nanoparticles