Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices

Abstract The Density Functional Theory (DFT) calculations interpreted the electronic and optical alteration of Ruddlesden–Popper layered perovskite (Sr 3 Zr 2 O 7 ) with substitutional doping of Ti‐, Hf‐, and Ti+Hf‐ atoms in place of Zr‐atoms by generating the oxygen vacancies (V o s) defect. Formation energy and phonon calculations confirmed that the studied composites are dynamically stable, and the lattice parameters of the considered RP perovskite with and without vacancy defects did not change by introducing a small concentration of doped elements. The doped Sr 3 Zr 2 O 7 composites show band gap tuning in the presence and absence of V o s, which was 3.31 eV in pristine form, and localized states near the Fermi line due to dopant and V o s, which confirmed the quantized conductance in all composites and may be beneficial for overcoming uniformity issues in nonvolatile memory devices. Isosurface charge density calculations also verified this result by depicting the physical mechanism of charge accumulation and depletion in the layers of RP perovskite in the vicinity of defects, resulting in residual conducting filaments guiding its growth and leading it to a low resistance state. The photosensitive response of this layered perovskite also confirmed its use for memory storage applications. The valuable outcomes of this study predicted that Sr 3 Zr 2 O 7 +Ti+Hf is the most stable and, hence, the best composite for nonvolatile RRAM device applications.