First-principles study ofZrO2∕Siinterfaces: Energetics and band offsets

First-principles calculations for $\mathrm{Zr}{\mathrm{O}}_2∕\mathrm{Si}$ interfaces are presented. Various model interfaces satisfying the general bonding rules were considered. The interface formation energies were evaluated as a function of oxygen potential, which shows the possibility of atomic control of the interface structure by altering the chemical environment. The strain mode and interface structure effects on band offset were investigated. The band offsets were found strongly dependent on the strain modes and interface structures. These results suggest that in epitaxial growth of $\mathrm{Zr}{\mathrm{O}}_2$ on Si for gate dielectric applications, the chemical environment should be well controlled to get reproducible band offsets.