Influence of defect distribution on the thermoelectric properties of FeNbSb based materials

Physical Chemistry Chemical Physics : PCCP
Shuping GuoYongsheng Zhang

Abstract

Doping and alloying are important methodologies to improve the thermoelectric performance of FeNbSb based materials. To fully understand the influence of point defects on the thermoelectric properties, we have used density functional calculations in combination with the cluster expansion and Monte Carlo methods to examine the defect distribution behaviors in the mesoscopic FeNb1-xVxSb and FeNb1-xTixSb systems. We find that V and Ti exhibit different distribution behaviors in FeNbSb at low temperature: forming the FeNbSb-FeVSb phase separations in the FeNb1-xVxSb system but two thermodynamically stable phases in FeNb1-xTixSb. Based on the calculated effective mass and band degeneracy, it seems the doping concentration of V or Ti in FeNbSb has little effect on the electrical properties, except for one of the theoretically predicted stable Ti phases (Fe6Nb5Ti1Sb6). Thus, an essential methodology to improve the thermoelectric performance of FeNbSb should rely on phonon scattering to decrease the thermal conductivity. According to the theoretically determined phase diagrams of Fe(Nb,V)Sb and Fe(Nb,Ti)Sb, we propose the (composition, temperature) conditions for the experimental synthesis to improve the thermoelectric performance of F...Continue Reading

References

Nov 15, 1990·Physical Review. B, Condensed Matter·S WeiA Zunger
Sep 1, 1991·Physical Review. B, Condensed Matter·M AstaH Dreyssé
Sep 1, 1991·Physical Review. B, Condensed Matter·C Wolverton de Fontaine D
Apr 1, 1994·Physical Review. B, Condensed Matter·C Wolverton, de Fontaine D
Jan 1, 1990·Physical Review Letters·R G DandreaA Zunger
Jul 16, 1990·Physical Review Letters·A ZungerJ E Bernard
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Sep 22, 2012·Nature·Kanishka BiswasMercouri G Kanatzidis
Oct 18, 2012·Advanced Materials·Yanzhong PeiG J Snyder
Jan 9, 2014·Journal of the American Chemical Society·Shiqiang HaoChristopher M Wolverton
Mar 4, 2014·Physical Review Letters·Yongsheng ZhangC Wolverton
Apr 10, 2015·Journal of the American Chemical Society·Gangjian TanMercouri G Kanatzidis
Nov 14, 2012·Nanomaterials·Wenjie XieTerry M Tritt

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Software Mentioned

Alloy Theoretic Automated Toolkit ( ATAT )
CMC
BandUP
Vienna Ab Initio Simulation Package ( VASP )

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