Strain induced enhancement in thermoelectric power factor of ZrTe2

Abstract

We investigated the strain modulated thermoelectric properties of ZrTe2 using Boltzmann transport theory. The electronic structure calculation at 0% strain shows metallic nature of ZrTe2. The separation between conduction band minima and valence band maxima increases with tensile strain and results in an indirect bandgap of 0.5 eV at -8 % strain. This metallic to semiconductor transition lead to the higher value of Seebeck coefficient (282.58 µV/K at 550 K) for tensile strain up to 8 %. Such higher value of Seebeck coefficient in ZrTe2 for 8 % tensile strain results in high power factor (PF/τ) at room temperature which suggests high capability for output power generation for constant heat source at room temperature.