Mg3Sb2 is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg3Sb2 by calculating the defect formation energy and the diffusion energy barrier for several kinds of metallic-atom impurities. We find that early transition metals, including 4d elements, with a large atomic radius have a high defect formation energy, whereas Mg and late transition metals such as Ni, Cu, and Zn have relatively low formation energies as interstitial impurities. Interstitial Ni, which is found to have a very low defect formation energy, might diffuse in the ab plane at high temperatures with the energy barrier of 0.7 eV, while it seems difficult to diffuse in the c direction. Interstitial Cu has a higher defect formation energy than Ni but has a low energy barrier of ∼0.4 eV for diffusion in the ab plane. This study will offer important knowledge for developing a thermoelectric device of Mg3Sb2.
@article{arxiv.2501.14201,
title = {First-principles Study of Metallic-atom Diffusion in Thermoelectric Material Mg$_3$Sb$_2$},
author = {Masayuki Ochi and Kazutaka Nishiguchi and Chul-Ho Lee and Kazuhiko Kuroki},
journal= {arXiv preprint arXiv:2501.14201},
year = {2025}
}