Thermoelectric characterization of ZnSb by first-principles method

The thermoelectric properties of semiconducting compound ZnSb are studied using crystalline orbitals program based on the periodic linear combination of atomic orbitals method. The calculations are done under the framework of density functional theory. We calculate the electronic band structure and the density of states. The k-space eigenvalues are coupled with Boltzmann transport equations to calculate transport coefficients such as the Seebeck coefficient, power factor and electronic thermal conductivity under the constant relaxation time and the rigid band approximations. Effect of the scissor correction on the transport coefficients is examined. We have found that ZnSb behaves as n-type thermoelectric. A comparison with available measurements is done and a good agreement is found. The thermoelectric performance is compared with other materials by means of the electronic fitness function which suggests ZnSb to be a good thermoelectric material.