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.
@article{arxiv.1603.02873,
title = {Predicting the optimized thermoelectric performance of MgAgSb},
author = {C. Y. Sheng and H. J. Liu and D. D. Fan and L. Cheng and J. Zhang J. Wei and J. H. Liang and P. H. Jiang and J. Shi},
journal= {arXiv preprint arXiv:1603.02873},
year = {2016}
}