The role of electron–phonon scattering on thermoelectric properties of intermetallic compounds XSi (X = Co, Rh)

Abstract In this work, we elucidated the electronic structure and thermoelectric properties of intermetallic X Si ( X = Co, Rh) compounds. By combining first-principles calculations and the Boltzmann equation within electron–phonon average approximation, thermoelectric properties of X Si are well reproduced compared to experimental observations. We found that the considerable Seebeck coefficient and low electrical resistivity give X Si a large power factor, which has the potential for thermoelectric applications. We also discussed the electron mean free paths, a possible factor affecting electrical conductivity when using the nanostructuring approach to optimize the thermoelectric performance.