An ab-initio investigation of physical characteristics of GdSc1-xTMxO3(TM=Ti; x=0.25, 0.5, 0.75) for photo influenced (NIR)memory storage and allied devices

Abstract

In the present study, we have computed the structural, electronic, and optical characteristics of pristine GdScO3 and GdSc1-xTMxO3 (TM = Ti; x = 0.25, 0.5, 0.75) for improved performance of Resistive Random Access Memory (RRAM) devices. All calculations have been performed using the Tran Balha-modified Becke Johnson (TB-mBJ) approximation within the framework of the WEIN2K simulation package. Herein, the effect of Ti-dopant (transition metal, i.e., TM) with varying concentrations has been observed, especially in tuning the energy band gap. The structural analysis of composites reveals structural stability and a significant reduction in bulk modulus with increasing dopant concentration, leading to enhanced electrical conductivity. The band structure analysis reveals that the band gap tends to decrease with increasing concentrations of Ti-dopant.As regards total density of states (TDOS), it has been found that with increasing concentrations of Ti, dopant extra states appear in the conduction band. This is the reason behind the formation of the conducting filaments (CF) within the active layer of RRAM devices. The partial density of states (PDOS) elaborates that for all studied composites, the formation of the conduction band (C.B.) and valence band (V.B.) is a consequence of the hybridization of Sc-3d, Gd-5d, and Ti-4d states, along with the minute contribution of O-2p states. Optical characteristics disclose the photoresponse of all studied composites, wherein GdSc0.25Ti0.75O3 exhibits wide range absorption, henceforth making it a making it a more suitable candidate for photoinfluencing, especially in near infrared (NIR) RRAM devices.