First principles transport calculations for bismuth, utilizing the linearized-augmented plane-wave method were used to explore the potential for Bi as a thermoelectric for doping. Large peaks in the power factor of bismuth alloys were found using this method. Transport distribution for bismuth were also calculated and it was found that rhombohedral unit cell of bismuth exhibits only a small distortion from the cubic symmetry. This study provided important guidelines for the search of improved thermoelectric materials.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy (miscellaneous)