Elucidating the effect of Pb and Ba substitution in SrTcO 3 for advanced radioactive semiconducting applications

In this work, lead (Pb) and barium (Ba) substitution in SrTcO 3 (STO) has been studied in detail using density functional theory. The structural stability was tested using optimization, enthalpy of formation and tolerance factor. The structure of SrTc (1-x) Z x O 3 for (Z = Ba and Pb; x = 0, 0.25, 0.50 and 0.75) is found to be thermodynamically stable and thus can be made and studied experimentally. In electronic properties, the band analysis is performed using GGA functional and found to follow the Moss-Burstein shift for the studied compounds, while DOS and contour plots have shown mixed p-d hybridization among the constituent elements. The magnetic properties revealed the existence of weak ferromagnetism which is found to decrease with the increase of Pb content in STO while it increases for the Ba substitution. The optical analysis has shown a high reflectivity value for visible light and high conductivity σ(ω) value in the UV region which suggests the ability of these materials to be used as optical reflectors to prevent radiations and as non-radioactive photocatalysis and optoelectronic sensors.