Theoretical investigation on the electronic and thermoelectric properties of RuSb<Subscript>2</Subscript>Te compound

The skutterudites are an excellent candidate for thermoelectric materials used in mechanic free heat pump and electric generator. Using the ab initio density functional theory we have calculated the electronic band structure and thermoelectric properties of skutterudite RuSb<Subscript>2</Subscript>Te. RuSb<Subscript>2</Subscript>Te compound belongs to an indirect band gap semiconductor. The density of states has a sharp upturn at the conduction band edge and is very low at the valence band top. This feature suggests that Seebeck coefficient is larger for n doped than for p doped RuSb<Subscript>2</Subscript>Te compound. The calculated Seebeck coefficient confirms this trend. It is in a qualitative agreement with the experiments if the temperature is not too high. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013