Optoelectronic and thermal properties of cubic SiMO3 (M = Sn, Pb) oxides for device application: a first principle study

Abstract

Cubic perovskites have picked up a potential intrigued by the researchers for their wide-ranging applications within the field of optoelectronic and thermoelectric devices. The research work illustrated in this article mainly emphases on the theoretical study of silicon-based perovskites SiMO3 (M = Sn, Pb) for which density functional theory centered on the first principle technique within the full-potential linearized augmented plane wave method and generalized gradient approximation is utilized within the WIEN2k code. The examined materials are stable in the cubic phase, which is affirmed by its structural properties. The examined results reveal that SiSnO3 and SiPbO3 have indirect bandgap values 0.7 eV and 0.9 eV respectively and showing semiconducting behavior. Also, the optical parameters of the examined compounds have been investigated in expressions of dielectric functions, extinction coefficient, refractive index, reflectivity, absorption coefficient, and energy loss factor. Both materials are sensitive to ultraviolet light in the electromagnetic spectrum perceived by the optical properties. The transparency and maximum reflectivity to the definite energies and the proof of Penn’s model indicates that the compounds are more practicable for optical device applications. Lastly, the thermoelectric properties are estimated by elucidating the Boltzmann transport equation. The outcomes of thermal properties tell that SiSnO3 and SiPbO3 have ZT of 0.58 and 0.59, respectively. The p-type conductivity of the studied perovskite materials discloses on the basis of a positive Seebeck coefficient. Both compounds work at their best at 800 K, proposing high-temperature thermoelectric device applications.