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arXiv · 1603.02873

Predicting the optimized thermoelectric performance of MgAgSb

C. Y. Sheng·H. J. Liu·D. D. Fan·L. Cheng·J. Zhang J. Wei·J. H. Liang·P. H. Jiang·J. Shi
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Abstract

Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate exchange-correlation functional is chosen can we correctly reproduce the semiconducting nature of this compound. By fine tuning the carrier concentration, the thermoelectric performance of alpha-MgAgSb can be significantly optimized, which exhibits a strong temperature dependence and gives a maximum ZT value of 1.7 at 550 K.

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C. Y. Sheng, H. J. Liu, D. D. Fan, L. Cheng, J. Zhang J. Wei, J. H. Liang, P. H. Jiang, J. Shi. 2016-03-09. Predicting the optimized thermoelectric performance of MgAgSb. https://doi.org/10.1063/1.4949479

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