  We investigate the thermoelectric properties of some semiconducting Chevrel
phases. Band structure calculations are used to compute thermopowers and to
estimate of the effects of alloying and disorder on carrier mobility. Alloying
on the Mo site with transition metals like Re, Ru or Tc to reach a
semiconducting composition causes large changes in the electronic structure at
the Fermi level. Such alloys are expected to have low carrier mobilities.
  Filling with transition metals was also found to be incompatible with high
thermoelectric performance based on the calculated electronic structures.
  Filling with Zn, Cu, and especially with Li was found to be favorable. The
calculated electronic structures of these filled Chevrel phases are consistent
with low scattering of carriers by defects associated with the filling. We
expect good mobility and high thermopower in materials with the composition
close to (Li,Cu)$_4$Mo$_6$Se$_8$, particularly when Li-rich, and recommend this
system for experimental investigation.
