Interfacial bonding and electronic structure of HfO2/GaSb interfaces: A first principles study

Abstract

The interfacial bonding and electronic structure of HfO2/GaSb interfaces has been investigated through first principles calculations. The calculated electronic structures of these interfaces reveal that some O-rich interfaces are semiconducting interfaces without any gap states. In contrast, for the interfaces with lower interfacial O content, gap states appear in the GaSb band gap, close to the conduction band. The valence band offsets are found to vary from 2.2 eV to 3.6 eV, depending on the interfacial O content. Our results suggest that GaSb is a suitable material to form high quality interface with HfO2.