Alkaline earth lead and tin compounds Ae2Pb, Ae2Sn, Ae=Ca,Sr,Ba, as thermoelectric materials

Journal Article · Tue Jan 01 04:00:00 EST 2013 · Science and Technology of Advanced Materials

DOI:https://doi.org/10.1088/1468-6996/14/5/055003· OSTI ID:1093745

Parker, David S ^[1]; Singh, David J ^[1]

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1. ORNL

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 Ca2 Sn, Sr2 Sn and Ba2 Sn. 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.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: EE USDOE - Office of Energy Efficiency and Renewable Energy (EE)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1093745
• Journal Information: Science and Technology of Advanced Materials, Journal Name: Science and Technology of Advanced Materials Journal Issue: 5 Vol. 14; ISSN 1468-6996
• Country of Publication: United States
• Language: English

Related Subjects

thermoelectric