First-Principles Study on Mn-Doped TiFeSb Half-Heusler Thermoelectric Materials

Zhong Hong Lai; Jian Ma; Jing Chuan Zhu

doi:10.4028/www.scientific.net/MSF.762.471

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HomeMaterials Science ForumMaterials Science Forum Vol. 762First-Principles Study on Mn-Doped TiFeSb...

First-Principles Study on Mn-Doped TiFeSb Half-Heusler Thermoelectric Materials

Abstract:

The 8.33at% Mn-doped TiFeSb half-heusler thermoelectric materials were studied by first-principles in this paper. The space occupying of Mn atoms in Mn-doped TiFeSb system was studied according to thermodynamic stability, mechanical stability, and density of states at the Fermi level. The results show that Mn atoms would substitute Ti atoms preferentially at 8.33at% doping amount. The electronic and phonon transport properties were calculated in TiFeSb and (Ti_0.75Mn_0.25)FeSb to characterize their electronic and thermal conductivity. The results indicate that Mn-doping can increase the power factor due to improving the electronic conductivity while reducing the lattice thermal conductivity. Therefore, the (Ti_0.75Mn_0.25)FeSb are expected to show better thermoelectric properties than TiFeSb.

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Periodical:

Materials Science Forum (Volume 762)

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471-475

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.762.471

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Online since:

July 2013

Authors:

Zhong Hong Lai, Jian Ma, Jing Chuan Zhu

Keywords:

First-Principle, Half-Heusler Compounds, Thermoelectric Material, TiFeSb

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References

[1] K. Kirihara, K. Porous. Kimura: Structure and High Electrical Resistivity of AlPdRe Icosahedral Phase. Sci. Eng. Adv. Mater. Vol. 1 (2000), p.227

Google Scholar

[2] Joseph R. Sootsman, Duck Young Chung: Mercouri G. Kanatzidis. New and Old Concepts in Thermoelectric Materials. Angew. Chem. Int. Ed.. Vol. 48 (2009), p.8616

DOI: 10.1002/anie.200900598

Google Scholar

[3] D. M. Rowe, Ph. D, D.Sc: Thermoelectrics Handbook：Macro to Nano. CRC Press. (2006)

Google Scholar

[4] Q.Shen，L.Chen，T.Goto: Effects of Partial Substitution of Ni by Pd on the Thermoelectric Properties of ZrNiSn-based Half-Heusler Compounds. Appl. Physics Lett.Vol. 79(2001), p.4165

DOI: 10.1063/1.1425459

Google Scholar

[5] J. Ma: Computational Design of Novel Half-Heusler Based Thermoelectric Materials and its Thermoelectric Effect [Thesis]. Harbin Institute of Technology. (2011)

Google Scholar

[6] J. Yang, H.M. Li, T. Wu: Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties. Adv. Funct. Mater. Vol. 18 (2008), p.2880

DOI: 10.1002/adfm.200701369

Google Scholar

[7] X. Shi, L.L. Xi, J. Yang, W.Q. Zhang, L.D. Chen: Basic Physics in Thermoelectrics Physics. Vol. 40 (2011), p.710

Google Scholar

[8] J.P. Perdew,K.Burke, M.Ernzerhog, ACS Symposium series 629 (1996), p.453

Google Scholar