First principles investigation of physically conductive bridge filament formation of aluminum doped perovskite materials for neuromorphic memristive applications

Perovskites had gathered considerable attention as they presented interesting properties and were studied for their potential applications. In this theoretical work, device-to-device comparison using two different materials for state of art of memristors are explored. Effect of substitutional doping of Al atom (Alsub) with the different concentration (25%, 50%, 75% and 100%) being source of noise (external perturbation) on magnetoelectric properties of two perovskites GdFeO3 and NdFeO3 are investigated for studying resistive switching phenomena. We examined formation energy and magnetoelectric properties of the perovskites using Vienna ab initio simulation package (VASP) based on density functional theory. Calculated formation energies showed that 75% Al-NdFeO3 is the most stable element of this study. Density of states and spin polarized density of states showed that conductivity of both composites increased with increasing concentration of Al and became maximum for 75% doping concentration. This confirmed the constructive role of noise (dopant being external perturbation). Strong conductive channel illustrated in isosurface charge density plots with stronger charge transfer from integrated charge density plots of 75% doping concentration confirmed this result. Electronic properties endorsed that 75% Alsub doped NdFeO3 with enhanced electronic character is highly preferable to exercise in resistive switching (RS) mechanism for future memory device applications. (C) 2021 Elsevier Ltd. All rights reserved.