Scrutinize the physical attributes of thermodynamically and elastically stable double perovskite oxides Ba2CdXO6 (X = Mo, U) for optoelectronics, photocatalytic and green technology

Abstract

Perovskite oxides offer a rich playground for researchers due to their versatile properties, which make them valuable in diverse applications. We studied the stable phases of Ba2CdXO6 (X = Mo, U) perovskite oxides under the shadow of DFT. Optimized structures are utilized to evaluate the physical characteristics of perovskite oxides. The electronic properties are accomplished by utilizing modified Becke-Johnson potential. The impact of spin orbit coupling is also extracted, which shows a minimal influence on the electronic properties. The stability is gained via negative formation energies and positive values of phonon frequencies. A ductile character with metallic bonding is observed in both perovskite oxides. The calculation of band structures shows an indirect (L-X) bandgap of 2.94 eV and 2.93 eV for Ba2CdMoO6 and a direct (L–L) bandgap of 2.18 eV and 2.21 eV for Ba2CdUO6 using mBJ and mBJ + SOC, respectively. The estimated optical response shows the absorption in the UV region for both perovskite oxides and endorses their promising use in optoelectronic devices. The high electrical conductivities with decent ZT values and minimal thermal conductivities confirm their availability for green energy applications. The water splitting ability is achieved for Ba2CdMoO6 through photocatalytic activity, while hydrogen extraction characteristics are attained for Ba2CdUO6.