Effective control of oxygen defects by co-doping of ferroelectric HfO₂

In this work, the effect of VB metal doping HfO2 is studied by first-principles calculation. The doping of VB group elements has special oxygen defect behavior due to its pentavalent properties. Moreover, a metal co-doping method based on electronic compensation is explored to regulate oxygen defects in the ferroelectric phase. The influence of co-doping on ferroelectric polarization is also studied, and the results show that Sc-Nb and Sc-Ta co-doping are effective methods to improve the ferroelectricity of HfO2. These studies provide a potential method for regulation of oxygen defects and the improvement of ferroelectricity in HfO2-based ferroelectric thin films.