Theoretical investigations of electronic, thermodynamic and thermoelectric properties of filled skutterudites ThFe4P12 and CeFe4P12 using DFT calculations

Abstract

The structural, mechanical, electrical, thermodynamic and thermoelectric properties of CeFe4P12 and ThFe4P12employing first-principles calculations together with semi-classical Boltzmann Transport equations are investigated. It has been firmly proved that these materials fall within the category of semiconductors. The existence of band gap energies measuring 0.436 eV and 0.52 eV, respectively, supports the basis for this classification. Both materials are stable in terms of mechanics and dynamics. The Seebeck coefficient for ThFe4P12 is 762 V/K, while CeFe4P12 is 667 V/K at ambient temperature. For both materials, the electrical conductivity is on order, 106 S/m. The highest recorded figure of merit values for both materials is 0.14 for ThFe4P12and 0.10 for CeFe4P12at 900 K. Therefore, the theoretical findings provide a strong justification for future experimental investigations.