Theoretical expolartion of site selective Perovskites for the application of electronic and optoresponsive memory devices

Abstract

Now a days, the advent of energy efficient artificial neuromorphic hardware is facing variability and uniformity related state of art issues. DFT deals with this plethora at the atomistic level by introducing innovative composites of improved neuromorphic performance. In this theoretical study unprecedented potential of non-toxic and high dielectric strength of BaHfO 3 is investigated for storage devices. For improving the variability and uniformity related state of art issues, the influence of substitutional doping ofsingle rare earth metal cation at “A” (Ba atom) and “B” (Hf atom) sites of the studied cubic ABO 3 supercell is explored in formation of conducting filaments (CFs). Formation of strongly confined CFs in BaHf 1-x SmO 3 will provide an intriguing roadmap for practical application by resolving the variability and uniformity issues in electronic and optoresponsive memory devices. Alterations of structural and electronic properties by single rare earth dopants will assist in understanding the filamentary based resistive switching in BaHfO 3 . Change in resistance state caused by incident photon stimuli based extrinsic trigger revealed the intriguing neuromorphic nature of BaHfO 3 . The findings of this study will enrich the research exploring the perovskite based resistive switching materials for low power consuming resistive random access memory devices in neuromorphic applications. • The electronic modification subsequently with the creation of the rare earth metal (REM) ion dopant in cubic BaHfO 3 using Perdew-Burke-Ernzerhof Generalized gradient approximation (PBE-GGA) in addition to Hubbered parameter (GGA + U) are performed to investigate the A (Ba atom) and B (Hf atom) site impact of REM (Ce, La, Sm) dopant for switching process and application of optoelectronic devices. • Electronic properties showed sensitivity towards A and B site doping. • Integrated charge density plots depicted charge transfer mechanism. • The conductivity of the phases increased with substitutional replacement of A and B site atom by REM; and eventually resulted that the considered phase opted for low resistance state. • BaHf (1-x) Sm x O 3 is found to be composite with better optoelectronic properties.