Abstract
The chemical bonding and band edge line-up of several gate insulators on monoclinic (M1) phase VO2 are studied based on hybrid density functional calculations. High dielectric constant HfO2 and ZrO2, wide band gap oxide Al2O3, and narrower band gap oxide TiO2 are considered. The insulating interface supercells with a clean bandgap are built and adapted to analysis the band alignment. All the gate insulators show the type-I band alignment with VO2. The valence band offsets are all larger than 1 eV. The calculated conduction band offsets for HfO2, ZrO2 and Al2O3 are all larger than 2 eV. In terms of the band alignment, these three insulators can work as suitable gate dielectrics for VO2-based device application, but more accurate line-up analysis on TiO2/VO2 interface is still needed.
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