Bonding, energies, and band offsets of Si-ZrO2 and HfO2 gate oxide interfaces.

New oxides with high dielectric constant are required for gate oxides. ZrO2 is a typical example with ionic bonding. We give the rules for bonding at interfaces between Si and ionic oxides, to satisfy valence requirements and give an insulating interface. Total energies and band offsets are calculated for various (100)Si:ZrO(2) and HfO2 interface structures. The oxygen-terminated interface is found to be favored for devices, because it has no gap states and has a band offset which is rather independent of interfacial bonding.