Thermoelectric transport properties of orthorhombic RbBaX (X = Sb, Bi) with strong anharmonicity

Author:

Song Xuhao1ORCID,Zhao Yinchang1ORCID,He Min1ORCID,Ni Jun2ORCID,Meng Sheng34ORCID,Dai Zhenhong1ORCID

Affiliation:

1. Department of Physics, Yantai University, Yantai 264005, People’s Republic of China

2. Department of Physics, Tsinghua University, Beijing 100084, People’s Republic of China

3. Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, People’s Republic of China

4. Collaborative Innovation Center of Quantum Matter, Beijing 100084, People’s Republic of China

Abstract

The thermoelectric properties of RbBaX (X = Sb, Bi), an anisotropic material with strong anharmonicity, are systematically studied by first-principles calculations, combined with the self-consistent phonon theory and the Boltzmann transport equation. A reasonable lattice thermal conductivity κ L is captured by fully handling the phonon frequency shift and four-phonon scattering caused by the quartic anharmonicity. The κ L of RbBaSb and RbBaBi along the a-axis is only 0.60 and 0.36 W m−1 K−1 at 300 K, respectively, which is much lower than that of most thermoelectric materials. The low phonon group velocity resulting from the unusually weak atomic bonding strengths along the a-axis is the origin of the ultralow κ L. Furthermore, the high dispersion near the conduction band minimum enables n-type doping with a higher electrical conductivity. The results show that orthorhombic RbbaBi has a ZT as high as 1.04 at 700 K along the a-axis direction, indicating its great application potential in the thermoelectric field.

Funder

National Natural Science Foundation of China

Shandong Natural Science Funds for Doctoral Program

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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