Mechanisms of thermoelectric properties of layered thermoelectric oxides investigated by computational approaches toward new materials design

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Targeting layered oxide thermoelectric materials that exhibit excellent figures of merit, origins of the high figure of merit, i.e., excellent electronic properties and low thermal conductivity were quantitatively investigated by first principles calculations and perturbed molecular dynamics, respectively, from viewpoint of lattice defects, especially point defects including electronic defects. As a result, the origins of the high figure of merit of existing thermoelectric oxides are successfully elucidated from viewpoints of the point defects. Furthermore, guidelines for new materials development are provided.