Sn replacement influence on magnetic, electronic, thermodynamic, thermoelectric and transport properties in shandite compounds of Co3In2−xSnxS2

Abstract

In this paper, we have investigated some physical properties of Co3In2−xSnxS2 (x = 0, 1, and 2) compounds. The doping in Co3In2S2, through chemical substitution of indium by tin as a low-cost neighboring element, affects their structural, electronic, magnetic, thermodynamic, and thermoelectric properties. The density functional theory (DFT) calculations show that indium substitution leads to a transition from weak-ferromagnetic metal (x = 0), to nonmagnetic semiconductor with low band gap energy at x = 1, and to a ferromagnetic half-metal at x = 2. The thermal properties, obtained by using the Gibbs code, were evaluated with temperature at various pressures from 0 to 20 GPa. The results demonstrated that chemical substitution in the studied materials affects their physical properties leading to an interest candidate for thermoelectric uses at ambient or at low temperature.