The type-VIII clathrate Ba 8Ga 16Sn 30 shows a high figure of merit (ZT) in the middle temperature range 470-670 K. ZT enhancement through Sb doping has recently been reported in p-type Ba 8Ga 16Sn 30. In this study, calculations to determine the electronic structures and thermoelectric properties of Sb-doped Ba 8Ga 16Sn 30 are performed using the WIEN2k code. The energy derivative of density of states [∂ρ(ε)/ ∂ε] ε=EF for valence band is lower in the Sb-doped Ba 8Ga 16Sn 30 than in non-Sb-doped one, though the density of states [ρ(ε)] ε-EF of both system are almost the same as that for Ba 8Ga 16Sn 30. Except for the signs, the calculated Seebeck coefficients for the p- and n-type Sb-doped and non-Sb-doped Ba 8Ga 16Sn 30 are similar.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering