Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling

A combination of experimental and computational techniques has been employed to explore the crystal structure and thermoelectric properties of the A-site-deficient La1/3NbO3. Ab initio simulations predict that the system’s thermoelectric properties change as a function of the electron doping concentration, which atomic-scale characterization suggests can be achieved by modifying the local structure. This offers a pathway to nanostructuring, into a promising and efficient thermoelectric material.