Phonon transport mechanism of HfO2 ultrathin film with temperature-correction full-band Monte Carlo simulation

Hafnium dioxide (HfO2) has been widely used in microelectronics nowadays and commonly withstands extremely high temperatures, so the investigation of its thermodynamic properties is particularly essential. This paper develops a temperature-correction full-band Monte Carlo (TFMC) method to investigate the HfO2 ultrathin film. The phonon dynamics parameters of HfO2 are calculated based on the first-principles method. TFMC can better describe the phonon cumulative distribution function in different temperatures by modifying the phonon relaxation time and heat capacity. The thermal conductivity of HfO2 ultrathin film is calculated based on the above method and is in good agreement with the literature. It is observed that the optical phonons in HfO2 ultrathin film are prominent in the phonon heat transport, which is quite different from the mechanism in common semiconductor materials. Combined with the full-band diffuse mismatch model, the Si-based HfO2 ultrathin film is studied. It is found that the existence of the interface with substrates improves the thermodynamic properties of the ultrathin film, which provides a reference for the selection of substrate materials.