High thermopower and power factors in EuFeO_3 for high temperature thermoelectric applications: A first-principles approach

摘要

Thermoelectric materials that can work at operating temperatures of t > 900 K are highly desirable since the key thermoelectric factors of most thermoelectric materials degrade at high temperatures. In this work, we investigate the high temperature thermoelectric performance of EuFeO_3 using a combination of first-principles methods and semi-classical Boltzmann transport theory. High temperature thermoelectric performance is achieved owing to the presence of corrugated flatbands in the valence band region and extremely flatbands in the conduction band region. The lowest energetic structure of EuFeO_3 lies within a G-type antiferromagnetic configuration, and the effect of compressive and tensile strains (-7% to +7%) along the (a, b) axes on thermoelectric performance is systematically analyzed. An extremely high value of the Seebeck coefficient (more than 1000 μV/K) is consistently recorded in the high temperature region between 900 K and 1400 K in this material. Furthermore, electrical conductivities and power factors are high and electronic thermal conductivities are low in the considered range of temperatures. The calculated theoretical minimum lattice conductivity is small, estimated at around 1.47-1.54 Wm~(-1) K~(-1). A compressive strain of -3% is revealed to be the optimum level of strain for enhancing the key thermoelectric factors. Overall, p-type doping shows better thermoelectric performance than n-type doping in EuFeO_3.