Abstract
The present research article reports the thermoelectric properties of the Weyl semi-metal ‘ZrTe’ by employing density functional theory in combination with the semi-classical Boltzmann transport theory. The thermo-electric parameters such as Seebeck coefficient, electrical conductivity, electronic as well as lattice thermal conductivity are evaluated and the variation in these parameters via a change in temperature, chemical potential as well as the change in doping concentration of ‘ZrTe’ are also computed. The calculated values of lattice thermal conductivity decrease with the increase in temperature values; this factor favors the thermoelectric response of the Weyl semi-metal ‘ZrTe’. As the calculated highest peaks of the Seebeck coefficient concerning the change in doping concentration lies in the negative region, which determines that ‘ZrTe’ is an ‘n-type’ thermoelectric material.
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