Computational prediction of a high ZT of n-type Mg3Sb2-based compounds with isotropic thermoelectric conduction performance

Literature Information

Publication Date 2018-02-12
DOI 10.1039/C7CP08680F
Impact Factor 3.676
Authors

Juan Li, Shuqi Zheng, Teng Fang, Luo Yue, Shuai Zhang, Guiwu Lu


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Abstract

N-type Mg3Sb2-based Zintl compounds are proved to be high-performance thermoelectric materials with multiple degenerate valleys and low lattice thermal conductivity. Here, we investigate the electronic band structure and the thermoelectric properties of n-type Mg3Sb2 using first-principles density functional theory. A high ZT of 3.1 at 725 K is obtained when the minimum lattice thermal conductivity and the optimal carrier concentration are reached. The calculated thermoelectric performance demonstrates that Mg3Sb2 possesses an isotropic character in thermoelectric transport. Furthermore, the calculated lattice thermal conductivity κL reveals that the unusually low κL in Mg3Sb2 predominantly originates from the large Grüneisen parameter γ.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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