Indium passivation impact on HfO2/GaAs interface: A first-principles study

Abstract

The interface quality between III–V semiconductor and high-k material is critical for improving the performance of the metal-oxide-semiconductor field effect transistors. Utilizing first-principles calculations, we explore the electronic properties of the GaAs/HfO2 interface when indium interfacial atom defects are introduced. The stability of the interfaces will increase with the increasing of the number of indium interfacial atoms. Meanwhile, the band offsets also depend on the number of indium atom substitutions and interstitials. Furthermore, the substitutions suppress the interfacial gap states near the VBM and have the partially passivation, but the effect of interstitial passivation on the interfacial states are limited.