Structural stability, optoelectronic, thermoelectric, and elastic characteristics of X2ScBiO6 (X= Mg, Ca, and Ba) double perovskites for energy harvesting: First-principles analysis

Double perovskites have emerged as a potential new material for optoelectronic and thermoelectric applications. We explored structural, electronic, optical, thermoelectric, and elastic properties of double oxides perovskite, X2ScBiO6 (X = Mg, Ca, and Ba) through density functional theory (DFT). The most stable structure, according to the optimized structural parameters, is a cubic Fm3m (225) symmetry with a nonmagnetic (NM) state. We have utilized TB-mBJ to estimate the band structure and density of states. The semiconductor nature is predicted with indirect bandgap values of 1.90 eV, 1.39 eV, and 1.11 eV for Mg2ScBiO6, Ca2ScBiO6, and Ba2ScBiO6, respectively. Notable optical responses such as higher absorption (>10(5) cm(-1)) and low reflectivity for X2ScBiO6 suggest appropriate candidates for optoelectronic device applications. The efficient thermoelectric order has been investigated under semiclassical Boltzmann theory and constant relaxation time approximation as implemented in the BoltzTraP (BT) code. Several parameters, such as the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit, have been calculated. The ductile character of the X2ScBiO6 (X = Mg, Ca, and Ba) compounds is further supported by the elastic properties. Consequently, the results show that the compounds investigated could be good alternatives for thermoelectric and photovoltaic applications.