Abstract
The thermoelectric transport properties with the variations of carrier concentration, temperature and strain of bulk SrCu2GeSe4 and BaCu2SnSe4 are studied by using the first-principles calculations with the Boltzmann transport equation. A multi-valley degenerate valence band is gained for BaCu2SnSe4, which is responsible for its comparatively high power factor. The power factor of p-type doped SrCu2GeSe4 is enhanced to 35 μW cm−1 K−2 when applying a 2% tensile strain at 300 K. The ZT values of 1.01 (0.94) and 1.60 (1.36) are acquired at 700 K for n- and p-type BaCu2SnSe4 (SrCu2GeSe4), respectively, predicting that both the two compounds are hopeful thermoelectric materials.
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