Band engineering and improved thermoelectric performance in p-type SmMg2Sb2: A first-principles study
Band engineering and improved thermoelectric performance in p-type SmMg2Sb2: A first-principles study
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p 型 SmMg2Sb2 的能带工程和改进的热电性能：第一性原理研究
DOI：
10.1016/j.mtphys.2022.100779
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发表时间：
2022-07
期刊：
影响因子：
--
通讯作者：
Jing Shuai
中科院分区：
文献类型：
--
作者：
M.H. Yuan;Ruoyu Wang;H.L. Yang;W.K. Le;W.W. Yang;J.Y. Lv;R.T. Liu;S.H. Liu;Qiang Zhang;X.G. Li;Xiaojian Tan;Jing Shuai
The thermoelectric properties of p -type SmMg 2 Sb 2 are investigated by using the density functional theory and the Boltzmann transport equation method. It is found that SmMg 2 Sb 2 shows a narrow band gap characteristic, and the crystal field splitting and spin-orbital coupling effect result in a singly degenerate valence band maximum. Meanwhile, SmMg 2 Sb 2 exhibits an intrinsic low lattice thermal conductivity owing to the obvious phonon softening in the low-frequency acoustic branches. Based on a careful analysis of the band structure, we propose a scheme of metallic dopant at Sm site to promote the valence band convergence and improve the Seebeck coefficient. The improved thermoelectric properties are numerically confirmed in the Ba-doped p -type SmMg 2 Sb 2 , where a significantly improved ZT of 1.6 at 750 K is predicted with the synergistical effects of band engineering and enhanced phonon scattering. • The thermoelectric properties of p -type SmMg 2 Sb 2 are investigated for the first time by using the density functional theory and the Boltzmann transport equation method. • SmMg 2 Sb 2 exhibits an intrinsic low κ l owing to the obvious phonon softening in the low-frequency acoustic branches. • Substitution of Sm by a more metallic dopant could screen the crystal field effect and promote valence band convergence. • An improved ZT of 1.6 is predicted in Ba-doped p -type SmMg 2 Sb 2 .
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