Abstract
In this work, we elucidated the electronic structure and thermoelectric properties of intermetallic XSi (X = Co, Rh) compounds. By combining first-principles calculations and the Boltzmann equation within electron–phonon average approximation, thermoelectric properties of XSi are well reproduced compared to experimental observations. We found that the considerable Seebeck coefficient and low electrical resistivity give XSi 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.
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