An insight into structural, electronic and optical characteristics of Mo1-xMxO3 (M = Zr, Y, ZrY) for the formation of conducting filaments in optoelectronic memory devices: A first principles study

In the present work, we have theoretically investigated the structural, electronic and optical characteristics of Mo1−xMxO3 (M = Zr, Y, co-doped (ZrY)) for Optoelectronic Resistive Random-Access Memory (ORRAM) devices and associated applications. Density functional theory within Heyd-Scuseria-Ernzerhof (HSE06) functional has been employed to better estimate optoelectronic parameters. The structural outcomes, findings of the energy band structure, spin resolved total density of states (TDOS), three dimensional iso-surface electron charge density, electron localization function and Bader charge analysis unveil thatMo1−x(ZrY)xO3 is comparatively more suitable composite with enhanced charge conductance for ORRAM devices. The partial density of states (PDOS) and Bader charge analysis results reveals that noticeable orbital contribution of the constituent atoms mainly in increasing conductivity through hybridization. Formation energy and phonon calculations confirmed that studied structures are stable. The photo absorption behavior shows that Mo1−x(ZrY)xO3 can absorb a broad electromagnetic radiations wavelength range from ultraviolet (UV) to infrared (IR) coherent with the charge conduction property which has been found a most fitted candidate for ORRAM and associated applications.