Abstract
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.
Highlights
The thermoelectric (TE) materials convert heat into electricity
E-k spectrum which carries the finger print of electronic bands in terms of multi-valley structures essentially around the Fermi energy.10,14. These are coupled with the Boltzmann transport equations modeled in BoltzTraP.15
Since TE coefficients depend on the band gap, we perform TE calculations taking 0.53 eV band gap applying the scissor correction
Summary
The thermoelectric (TE) materials convert heat into electricity. Development of efficient TE materials has drawn much attention due to thrust on clean energy. Three TE quantities i.e. Seebeck coefficient (S), electrical conductivity (σ) and, thermal conductivity (κ) containing both lattice and electronic parts, contribute to the performance of a TE material. Three TE quantities i.e. Seebeck coefficient (S), electrical conductivity (σ) and, thermal conductivity (κ) containing both lattice and electronic parts, contribute to the performance of a TE material This is described by the figure of merit (zT).. Outstanding TE properties have been reported for the Zn-Sb alloys and the Zn4Sb3 has received major attention of the materials science community due to high thermoelectric figure of merit at relatively moderate temperatures.. ZnSb is one of the most widely studied compound of the Zn-Sb system for TE applications.6–9 It is tried as an alternative of Bi2Te3 and PbTe to operate in the intermediate temperature range because it is economic, non-toxic and abundant. E-k spectrum which carries the finger print of electronic bands in terms of multi-valley structures essentially around the Fermi energy.10,14 These are coupled with the Boltzmann transport equations modeled in BoltzTraP.. The performance is examined computing the electronic fitness function (EFF) suggested recently.
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