Modulating the resistive switching stability of HfO₂-based RRAM through Gd doping engineering: DFT+U

Oxide-based resistive random access memory (RRAM) is standing out in both non-volatile memory and the emerging field of neuromorphic computing, with the consequence of increasing performance demands. Rare-earth doping is often used as an effective means for performance modulation. In this work, the modulation mechanism of the resistive switching (RS) behaviors in trivalent rare-earth Gd-doped HfO₂-based RRAM has been carefully investigated using first-principles calculations. The results of electronic structure analysis show that Gd doping would lead to a change in the local geometry of the m-HfO₂ defect system and would enhance the Coulomb interaction between the atoms around Gd and oxygen vacancy (V_O), which may be one of the reasons for the enhanced conductivity of the HfO₂-based RRAM after Gd doping. Thermodynamic and kinetic study results indicate that there is a strong interaction between Gd and its surrounding V_O defects, and this strong interaction would not only attract more oxygen vacancies (V_Os) to be generated near the dopant Gd, but also increase the migration energy barrier of the +2 charged V_Os around the Gd doping site, thus suppressing the random generation of V_O filaments, which leads to a better uniformity of the switching parameters during the RS process and improves the performance stability of the devices. The results of this work will provide new insights into modulating the RS behaviors and improving the device performance of HfO₂-based RRAM through doping engineering.