Abstract
The materials class of skutterudites is one of the promising thermoelectric materials due to its decent electronic properties and cage-like structural feature that can be filled with guest atoms. First principles calculations have been performed in order to investigate electronic band structures and related transport properties of pnictogen-substitued skutterudites filled with alkaline-earth elements (MxCo4A6Te6 where M=Ca, Sr, or Ba, A=Ge or Sn, and x=0.5 or 1). The Seebeck coefficient and the power factor, which are electronic transport properties related to thermoelectricity, are computed by using the Boltzmann transport formalism within the constant-relaxation-time-approximation. The results are compared against the corresponding properties of the unfilled pnictogen-substitued ternary skutterudites (CoA1.5Te1.5) to identify the effects of filling, based on which the potential of filled pnictogen-substituted skutterudites for thermoelectric applications is evaluated. The possible changes in the ionic character of the interatomic bonding, which was suspected to be an important scattering source, are probed by analyzing the projected density of states.
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References
Fleurial J., Caillat Thierry, and Borshchevsky Alex. “Skutterudites: A new class of promising thermoelectric materials.” (1994).
Volja Dmitri, {etet al.} “Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites.” Physical Review B 85.24 (2012): 245211.
Chi Hang, {etet al.} “Configuring pnicogen rings in skutterudites for low phonon conductivity.” Physical Review B 86.19 (2012): 195209.
Li An. First principles study of ternary skutterudites. Diss. Massachusetts Institute of Technology, 2011.
Wee Daehyun, {etet al.} “Effects of filling in CoSb3: Local structure, band gap, and phonons from first principles.” Physical Review B 81.4 (2010): 045204.
Wee Daehyun, Boris Kozinsky, and Marco Fornari. “Frequency of Filler Vibrations in CoSb3 Skutterudites: A Mechanical Interpretation.” Journal of the Physical Society of Japan 82.1 (2013): 4602.
B. C. Sales, D. Mandrus, and R. KIFILLED Williams. “Filled skutterudite antimonides: A new class of thermoelectric materials.” Science 272.5266 (1996): 1325–1328.
David J. Singh, and Mao-Hua Du. “Properties of alkaline-earth-filled skutterudite antimonides: A (Fe, Ni)4 Sb12(A= Ca, Sr, and Ba).” Physical Review B 82.7 (2010): 075115.
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Bang, S., Li, A., Hyun, D. et al. Electronic transport properties of pnictogen-substituted skutterudites with alkaline-earth fillers. MRS Online Proceedings Library 1680, 7–12 (2014). https://doi.org/10.1557/opl.2014.816
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DOI: https://doi.org/10.1557/opl.2014.816