Ultralow lattice thermal conductivity in K2AuBi and its thermoelectric properties

被引：0
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作者：
Zeeshan, Mohd [1 ]
Mal, Indranil [1 ]
Kumawat, Shivani [1 ]
Kumar Vishwakarma, Chandan [1 ]
Mani, B.K. [1 ]
机构：
[1] Department of Physics, Indian Institute of Technology, Hauz Khas, New Delhi,110016, India
来源：
Journal of Applied Physics | 1600年 / 136卷 / 15期
关键词：
Thermoelectric materials are best known for their prowess to transform the environment’s waste heat into electricity. In an endeavor to explore new thermoelectric prospects; in the present study; we investigate K 2 AuBi using density functional theory-based first-principles simulations. From our simulations; we find an intrinsically low lattice thermal conductivity of 0.43 W m − 1 K − 1 at 300 K in K 2 AuBi. Based on our detailed analysis; we find the reasons for such a low value of lattice thermal conductivity as; low phonon group velocities; short phonon lifetimes; anharmonicity in the lattice vibrations; and significant mean square displacements of K and Au atoms. The large mean square displacements hint at weak bonding and anharmonicity in the lattice vibrations; favoring more phonons scattering. We also find that the vibrations of K-atoms can be related to rattlers; conducive to low lattice thermal conductivity. Our simulations predict a high value; ∼ 784 μ V K − 1; of Seebeck coefficient at 700 K on account of the large density of states in the vicinity of Fermi level. Combining our computed lattice thermal conductivity with electrical transport properties; we obtain a high figure of merit; Z T ∼ 1.04; at 700 K in K 2 AuBi. © 2024 Author(s);
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