Abstract
Band structure and density of states (DOS) of CoSb3 single-filled by seven kinds of atoms (R0.125Co4Sb12) are calculated by the density functional method. The results for the electronic structures in turn determine the electrical transport and thermal performance. It is found that the band structure of R0.125Co4Sb12 shows no significant changes compared with that of CoSb3, and the results indicate that void filling with a small quantity of R atoms does not change the bond formation in CoSb3. However, the partial DOS reveals that there could be interaction of Sn, Tl, In, and Yb atoms with CoSb3. The results for the electrical transport properties and thermal properties show that Sn, Tl, and In atoms increase the Seebeck coefficient and La, Eu, and Yb atoms are helpful for increasing the electron concentration and decreasing the thermal conductivity further. According to our calculations and Yang’s principle, double-filled CoSb3 with atomic combinations of (In, Ca), (In, Ba), (Sn, Eu), and (Sn, La) may exhibit good thermoelectric performance.
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