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We investigate the thermoelectric properties of some semiconducting Chevrelphases. Band structure calculations are used to compute thermopowers and toestimate of the effects of alloying and disorder on carrier mobility. Alloyingon the Mo site with transition metals like Re, Ru or Tc to reach asemiconducting composition causes large changes in the electronic structure atthe Fermi level. Such alloys are expected to have low carrier mobilities.  Filling with transition metals was also found to be incompatible with highthermoelectric performance based on the calculated electronic structures.  Filling with Zn, Cu, and especially with Li was found to be favorable. Thecalculated electronic structures of these filled Chevrel phases are consistentwith low scattering of carriers by defects associated with the filling. Weexpect good mobility and high thermopower in materials with the compositionclose to (Li,Cu)$_4$Mo$_6$Se$_8$, particularly when Li-rich, and recommend thissystem for experimental investigation.Comment: 4 two-column pages, 4 embedded ps figure

Theoretical search for Chevrel-phase-based thermoelectric materials