Journal
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS
Volume 14, Issue 5, Pages -Publisher
NATL INST MATERIALS SCIENCE
DOI: 10.1088/1468-6996/14/5/055003
Keywords
thermoelectric; electronic transport
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Funding
- US Department of Energy, EERE, Vehicle Technologies, Propulsion Materials Program
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We present a detailed theoretical study of three alkaline earth compounds Ca2Pb, Sr2Pb and Ba2Pb, which have undergone little previous study, calculating electronic band structures and Boltzmann transport and bulk moduli using density functional theory. We also study the corresponding tin compounds Ca2Sn, Sr2Sn and Ba2Sn. We find that these are all narrow band gap semiconductors with an electronic structure favorable for thermoelectric performance, with substantial thermopowers for the lead compounds at temperature ranges from 300 to 800 K. For the lead compounds, we further find very low calculated bulk moduli-roughly half of the values for the lead chalcogenides, suggestive of soft phonons and hence low lattice thermal conductivity. All these facts indicate that these materials merit experimental investigation as potential high performance thermoelectrics. We find good potential for thermoelectric performance in the environmentally friendly stannide materials, particularly at high temperature.
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