The tug-of-war between the thermoelectric power factor and the figure-of-merit complicates thermoelectric material selection, particularly for mid-to-high temperature thermoelectric materials. Approaches to reduce lattice thermal conductivity while maintaining a high-power factor are crucial in thermoelectric applications. Using strain engineering, we comprehensively investigated the microscopic mechanisms influencing the lattice thermal conductivity in this study. Scandium nitride (ScN) was chosen for this purpose since it has recently been discovered to be a potential mid-to-high temperature thermoelectric material. Our precise DFT+U calculations showed the exact electronic direct and indirect band gaps in ScN, which was subsequently subjected to compressive and tensile volume strain (up to 2%) within the crystal structure. Relevant thermoelectric properties such as Seebeck coefficient and electrical conductivity were obtained from both strained and unstrained ScN, whilst incorporating three key scattering sources, namely, ionized impurity (IMP), acoustic deformation potential (ADP), and polar optical phonon (POP). Based on the calculated scattering rates, we found that a POP scattering source is the dominant scattering mechanism that has a significant impact on transport properties at high temperatures. Our study revealed that modifying this POP scattering mechanism through strain in ScN has a considerable impact on the variation of lattice thermal conductivity without much reduction in the thermoelectric power factor values. A detailed description was provided with a focus on understanding the effects of strain on the scattering rates and thermoelectric properties of ScN.

Strain engineering of polar optical phonon scattering mechanism - an effective way to optimize the power-factor and lattice thermal conductivity of ScN.

Methodology to Probe Disorder Contribution in Raman Linewidth via Optical Absorption Spectroscopy in Orthoferrite EuFeO3

Influence of a compressive strain on the high-temperature thermoelectric properties of europium orthoferrite

Correlation between the unit cell parameters and electronic transitions in Bi1-Eu FeO3 thin films

The Influence of Ti Doping at the Mn Site on Magnetoresistance and Thermopower Properties of Sm0.6Sr0.4MnO3

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 EuFeO3 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 EuFeO3 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 W m−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 EuFeO3.

Enamullah

Papers

High thermopower and power factors in EuFeO3 for high temperature thermoelectric applications: A first-principles approach