Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1612895 | Journal of Alloys and Compounds | 2013 | 5 Pages |
•Transport properties of p-type CrSi2 may be better than that of n-type one.•The high anisotropic electrical conductivity of p-type doping induces this behavior.•Effective mass of holes along z direction is smaller than that along x direction.
A comparative study of thermoelectric performances about CrSi2 and β-FeSi2 were performed by using density functional theory and Boltzmann transport theory. It is found that the transport properties of p-type CrSi2 could be better than that of n-type. The high thermoelectric performance of p-type CrSi2 are possibly due to the high anisotropy of its electrical conductivity with p-type doping. For CrSi2, the effective mass of holes along the z direction is smaller than that along the x direction, and consequently the hole mobility along the z direction may be higher than that along the x direction. A high thermoelectric performance of CrSi2 could be achieved by hole doping with concentration range of 1–6 × 1021 cm−3. The transport properties of n-type β-FeSi2 may be better than p-type one.