Enhanced thermoelectric properties for eco-friendly CaTiO3 by band sharpening and atomic-scale defect phonon scattering

CaTiO-based compounds have emerged as a promising thermoelectric material, renowned for their environmentally benign, thermally stable, and cost-efficient merits. Non-etheless, the pristine CaTiO manifests inherently low electronic transport properties. Herein, the thermoelectric properties of CaDyTiO ( = 0, 0.05, 0.10, 0.15, 0.20) compounds are systematically investigated. The electrical transport properties are markedly enhanced by synergistic optimization of the carrier concentration, mobility, and density-of-states effective mass. Density functional theory results demonstrate that the conduction band tends to be sharper and that the lighter band participates in carrier transport after Dy doping. The large discrepancy in atomic mass results in considerable mass fluctuations, which give rise to intense phonon scattering. Benefitting from the modulated band structure and reduced thermal conductivity, the highest thermoelectric figure of merit (ZT) of 0.31 is achieved at 1073 K, enhanced by 287.5% in contrast with pristine CaTiO ( = 0.08). The defect and energy band modulation strategies proposed to optimize thermoelectric performance are applicable to other thermoelectric materials. This investigation inspires the exploration of high-performance and eco-friendly high-temperature thermoelectric material.