The effect of chalcogens-doped with dilation strain on the electronic, optic, and thermoelectric properties of perovskite BaSnO3 compound

The effects of three axial dilation strains and chalcogens-doped BaSnO3 on the electronic, optic, and thermoelectric properties of perovskite BaSnO(3)compound were carried out using density functional theory. It was found that after applying dilation strain up to 2.5%, the bandgap decreases from 3.149 eV (pure) to 2.18% (2.5% of dilation strain). Moreover, when chalcogens (S, Se, and Te) and 2.5% of three axial dilations occur in the BaSnO3 compound, the BaSnO3 becomes a semiconductor with a direct bandgap. Furthermore, the bandgap decreases white the increase of chalcogens elements in BaSnO3 up to 5.0%. Furthermore, when S, Se, or Te-doped BaSnO3 with the presence of 2.5% of three axial dilations, the absorption coefficient shifts into the visible region due to the reduction of bandgap which is quite recommended the photovoltaic applications. In addition, the transport properties show that the electrical conductivity increased with increasing temperature in the case of S/Se-doped + 2.5% of dilation strain and it decreases in the case of Te-doped BaSnO3 + 2.5% of dilation strain due to the increase of collisions between the vibrating atoms and moving electrons, while the thermal conductivity increases with increasing temperature for all studied compounds.