Abstract
PbTiO3 has emerged as a promising material for the thermoelectric application. In this study, we proposed to use density functional theory to investigate the underlying mechanism for improving the thermoelectric efficiency of ATiO(3). The thermoelectric parameters of the designed surface structures have been obtained by using the Boltzmann transport equation approximation. The properties of the structure, electronic, and thermoelectricity were measured and analyzed. The surface (001) modification through the AO termination layer has increased the electrical conductivity, thus increasing the power factor. On the other hand, increasing the Seebeck coefficient, which is aided by declining thermal conductivity, which is aided by low thermopower, improves the figure of merit. It is shown that the thermoelectric performance of surface (001) SnTiO3 is higher as compared to PbTiO3 making it interesting towards lead-free materials in thin-film application.