Thermoelectric optimization using first principles calculation and single parabolic band model: a case of Ca_0.5La_0.5−x Bi _x MnO₃ (x = 0, 0.25)

Abstract

Conducting optimization calculations for thermoelectric performance can be beneficial in guiding the direction of further experimental work. In our study, we utilize a combination of the first principle, Boltzmann transport and restructured single parabolic band model to investigate the half-doped semiconductors based on manganite. Ca0.5La0.5-xBixMnO3 (x = 0, 0.25) as samples shows the power factor (PF) optimum value of 30% and 69% for x = 0 and 0.25, respectively at a temperature of 800 K. In addition, both samples show two to three orders of magnitude smaller lattice thermal conductivity than their electronic thermal conductivity. This excludes complex phononic transport mechanisms from the calculation of the figure of merit (ZT). The ZT calculations of CLMO and CLBMO are corrected by the ratio of the transport relaxation time of electrical conductivity to the transport relaxation time of electronic thermal conductivity by the Lorenz number, resulting in ZT values of 0.063 and 0.327 at a temperature of 800 K, respectively.