Theoretical Enhancement of Thermoelectric Properties of Sr_1–xLa_xTiO₃

Abstract

The electronic structure and density of state (DOS) of Sr_1–xLa_xTiO₃ (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 Sr_1–xLa_xTiO₃ (x = 0, 0.06, 0.13, and 0.25) were calculated by discrete variational (DV)-Xα method and Material studio to estimated the thermoelectric properties. The Seebeck coefficient and electrical conductivity of Sr_1–xLa_xTiO₃ 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 Sr_0.87La_0.13TiO₃ cluster shows maximum power factor about 2.55×10⁻³ W/m·K² at 1200 K. For maximum enhancement thermoelectric properties of SrTiO₃ x = 0.13 should be used in the synthesis of Sr_1-xLa_xTiO₃.

Keywords::

• Thermoelectric
• DV-Xα
• strontium titanate