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The unique crystal structure of BaBiTe3 containing Te···Te resonant bonds and its narrow band gap motivated the systematic study of the thermoelectric transport properties of BaBiTe3–xSex (x = 0, 0.05, and 0.1) presented here. This study gives insight in the chemical bonding and thermoelectric transport properties of BaBiTe3. The study shows that the presence of Te···Te resonant bonds in BaBiTe3 is best described as a linear combination of interdigitating (Te1–)2 side groups and infinite Ten chains. Rietveld X-ray structure refinements and extrinsic defect calculations reveal that the substitution of Te by Se occurs preferentially on the Te4 and Te5 sites, which are not involved in Te···Te bonding. This work strongly suggests that both multiband effects and native defects play an important role in the transport properties of BaBiTe3–xSex (x = 0, 0.05, and 0.1). The carrier concentration of BaBiTe3 can be tuned via Se substitution (BaBiTe3–xSex with x = 0, 0.05, and 0.1) to values near those needed to opti...

chemistry of materials

Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1)