  SrHfO3 is a potential dielectric material for metal-oxide-semiconductor (MOS)
devices. SrHfO3/GaAs interface has attracted attention due to its unique
properties. In this paper, the interface properties of (001) SrHfO3/GaAs are
investigated by frst principles calculations based on density functional theory
(DFT). Firstof all, the adsorption behavior of Sr, Hf and O on GaAs surface is
investigated. O has lower adsorption energy on Ga surface than on As surface.
Then, some possible (0 0 1) SrHfO3/GaAs confgurations are considered to analyze
the interface spacing, stability, band offsets and charge transfer. HfO2/Ga(2)
and SrO/Ga(1) configurations in binding energy are lower than other interface
configurations, indicating that they are more stable. At last, we study the
electronic properties of HfO2/Ga(2) and SrO/Ga(1) configurations. The
electronic density of states suggests that the systems exhibit metallic
behavior. The band offset and charge transfer are related to the interface
spacing. The valence band offset (VBO) and charge transfer will decrease with
increasing interface spacing.
