Investigation of cubic single crystal HfO2/Si interface under in-plane biaxial tensile strain

HfO2 is a potential dielectric for metal-oxide-semiconductor(MOS) devices. Cubic single crystal HfO2 films have been successfully deposited onto Si substrates by interface buffer layer, so in-plane biaxial tensile strain inevitably exists in HfO2. However, impact of the strain on HfO2/Si interface has not been investigated. In this letter, the interface behaviors of HfO2/Si under the strain are investigated by first principles calculations. We creatively realize band alignment of HfO2/Si interface under the strain. Formation energies and transition levels of oxygen interstitial (Oi) and oxygen vacancy (VO) in HfO2 are assessed. We investigate how they will affect the performance of devices.