Contribution of spin states on thermoelectric performance in single-layer FeI2 with biaxial strain
Teguh Budi Prayitno, Puspa Zuhrotul Kamilah, Fadhli Rahman

Universitas Negeri Jakarta

Abstract

Combining density functional theory and Boltzmann transport theory was implemented to examine the contribution of spin states in single-layer FeI&#8322- under biaxial strain. We provided the Seebeck coefficients, conductivities, power factors, and figures of merit for the spin-up (majority) and spin-down (minority) states. As we compressed the lattice parameter (compressive strain), we obtained high Seebeck coefficients, but low conductivities in both the spin-up and spin-down states. On the contrary, low Seebeck coefficients, but high conductivities were obtained as the lattice parameter was extended (tensile strain). These opposite findings led to different behaviors of the power factor and figure of merit. We deduced that the biaxial strain could control thermoelectric quantities in both the spin-up and spin-down states.

Keywords: FeI2, Thermoelectrics, Biaxial Strain

Topic: Material Physics