Spin-orbit coupling effect on the optoelectronic and thermoelectric properties of the perovskites A3SnO (A = Ca, Sr and Ba)

Abstract Effect of spin orbit coupling (SOC) on the physical properties of perovskites A3SnO (A = Ca, Sr and Ba) have been studied in the domain of density functional theory (DFT). It is found that SOC effect has great influence on the electronic band structures, optical and thermoelectric properties of these perovskites. Dirac cones are observed in the band structures and SOC opens the gap between valence and conduction bands. These compounds have narrow direct band gaps with values 0.27, 0.13 and 0.1 eV respectively. Mechanical properties show that these compounds are elastically stable, anisotropic and ductile. Optical properties show that these compounds are optically active in the infrared region of the electromagnetic spectrum. Thermal conductivity, heat capacity, Seebeck coefficient, Power factor and Figure of merit show that these perovskites could be used in thermoelectric generators.