Theoretical Enhancement of Thermoelectric Properties of Sr1-xLaxTiO3

The electronic structure and density of state (DOS) of Sr1-xLaxTiO3 (x = 0, 0.06, 0.125, and 0.25) have been investigated on the first principle molecular orbital calculation. The La was substituted Sr site in SrTiO3 and caused an increase of electrical conductivity. The electronic structure, DOS and band structure of Sr1-xLaxTiO3 (x = 0, 0.06, 0.13, and 0.25) were calculated by discrete variational (DV)-X alpha method and Material studio to estimated the thermoelectric properties. The Seebeck coefficient and electrical conductivity of Sr1-xLaxTiO3 were estimated form DOS by Boltzmann theory: Mott and Jones equation. It was found that, the substitution of La made high electrical conductivity, made high power factor and enhancement thermoelectric properties. The Sr0.87La0.13TiO3 cluster shows maximum power factor about 2.55x10(-3) W/m.K-2 at 1200 K. For maximum enhancement thermoelectric properties of SrTiO3 x = 0.13 should be used in the synthesis of Sr1-xLaxTiO3.