Thermoelectric properties of homogeneously and non-homogeneously doped CdTe15/16M1/16 (M=N, P, As, Sb) and Cd15/16TeM1/16 (M=Na, K, Rb, Cs)

The electrical transport properties of p-doped semiconductors CdTe15/16M1/16 (M=N, P, As, Sb) and Cd15/16TeM1/16 (M=Na, K, Rb, Cs) with two configurations are investigated through first-principles calculations combined with Boltzmann transport theory under the relaxation time approximation. It is found that N and Cs atoms in the homogeneous structure induce much sharper electron densities of states (DOSs) and flatter energy bands at the valence band edges than the rest of doped elements, resulting in much larger Seebeck coefficients. The calculations reveal that most of the Seebeck coefficients and electrical conductivities are impacted unfavorably by the conglomeration of impurity atoms considered. Though the power factors for homogeneous doping of N and Cs are comparatively smaller, the electronic figures of merit are much larger at 800-1000 K than the rest ones due to much smaller electronic thermal conductivities, therefore probably enhancing the thermoelectric figures of merit. The results show that doping the elements with electronegativities distinct from the host atoms can enhance the Seebeck coefficients and the thermoelectric performances of bulk semiconductors efficiently if the energy levels of doped atoms resonate with those of host atoms and the arrangement of doped atoms is modulated appropriately to avoid deteriorating the sharpness of the DOS (or transport distribution).