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Issue 28, 2017
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Band structure modification of the thermoelectric Heusler-phase TiFe2Sn via Mn substitution

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Abstract

Doping (or substitution)-induced modification of the electronic structure to increase the electronic density of states (eDOS) near the Fermi level is considered as an effective strategy to enhance the Seebeck coefficient, and may consequently boost the thermoelectric performance. Through density-functional theory calculations of Mn-substituted TiFe2−xMnxSn compounds, we demonstrate that the d-states of the substituted Mn atoms induce a strong resonant level near the Fermi energy. Our experimental results are in good agreement with the calculations. They show that Mn substitution results in a large increase of the Seebeck coefficient, arising from an enhanced eDOS in Heusler compounds. The results prove that a proper substitution position and element selection can increase the eDOS, leading to a higher Seebeck coefficient and thermoelectric performance of ecofriendly materials.

Graphical abstract: Band structure modification of the thermoelectric Heusler-phase TiFe2Sn via Mn substitution

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Publication details

The article was received on 26 Apr 2017, accepted on 26 Jun 2017 and first published on 26 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02744C
Citation: Phys. Chem. Chem. Phys., 2017,19, 18273-18278
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    Band structure modification of the thermoelectric Heusler-phase TiFe2Sn via Mn substitution

    T. Zou, T. Jia, W. Xie, Y. Zhang, M. Widenmeyer, X. Xiao and A. Weidenkaff, Phys. Chem. Chem. Phys., 2017, 19, 18273
    DOI: 10.1039/C7CP02744C

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