Electronic structure and thermoelectric properties of layered PbSe-WSe2 materials

The first members of the series of intergrowth PbSe-WSe2 compounds are investigated using first-principles electronic-structure calculations and Boltzmann transport theory. These materials are moderate band-gap semiconductors. The valence-band edges are primarily derived from PbSe-derived states while the conduction bands have mixed PbSe-WSe2 character. The transport calculations show that high thermopowers are attainable at moderate to high p-type doping levels, consistent with good thermoelectric performance at temperatures from 300 to 1000 K.