The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT method

As Resistive Random- Access memory (RRAM) emerges as a promising solution for high-performance memory application, this study applies density functional theory (DFT) to analyze the structural, electronic, and optical properties of pure and Zr-doped Mg₃Hf₂O₇ at various doping concentrations (0, 0.25, 0.50, 0.75, and 1.0). The electronic analysis reveals that increasing Zr doping reduces the bandgap, thereby enhancing the conductivity of the composites. These findings highlight their potential for resistive switching memory applications. Iso-surface charge density plots revealed that the substitutional replacement of all Hf atoms by Zr atoms significantly increased the number of conducting channels, which enhanced the material's overall conductivity and increased the efficiency of non-volatile memory. Optical analysis showed that Mg₃Zr₂O₇ composite has significant conductivity and absorption over a wide range of photon energies and low reflectivity. In particular, Mg₃Zr₂O₇ exhibited the least formation energy and highest conductivity, suggesting it is the most stable composite. Mechanical properties confirm all studied materials' stability, anisotropic nature, and ductility. The analysis indicates that Mg₃Zr₂O₇ holds strong potential for Resistive Random- Access memory applications.