Overdamped Phonon Diffusion and Nontrivial Electronic Structure Leading to a High Thermoelectric Figure of Merit in KCu5Se3

F Li, X Liu, N Ma, YC Yang, JP Yin… - Journal of the …, 2023 - ACS Publications
Thermoelectric copper selenides are highly attractive owing to not only their constituent
nontoxic, abundant elements but also their ultralow liquid-like lattice thermal conductivity …

Anharmonicity and ultralow thermal conductivity in lead-free halide double perovskites

J Klarbring, O Hellman, IA Abrikosov, SI Simak - Physical review letters, 2020 - APS
The lead-free halide double perovskite class of materials offers a promising venue for
resolving issues related to toxicity of Pb and long-term stability of the lead-containing halide …

Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Tetrahedrites

Y Xia, V Ozoliņš, C Wolverton - Physical review letters, 2020 - APS
Materials based on cubic tetrahedrites (Cu 12 Sb 4 S 13) are useful thermoelectrics with
unusual thermal and electrical transport properties, such as very low and nearly temperature …

A unified understanding of minimum lattice thermal conductivity

Y Xia, D Gaines, J He, K Pal, Z Li… - Proceedings of the …, 2023 - National Acad Sciences
We propose a first-principles model of minimum lattice thermal conductivity (κ L min) based
on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this …

Evidence of highly anharmonic soft lattice vibrations in a Zintl rattler

M Dutta, M Samanta, T Ghosh… - Angewandte …, 2021 - Wiley Online Library
Here, we present lattice dynamics associated with the local chemical bonding hierarchy in
Zintl compound TlInTe2, which cause intriguing phonon excitations and strongly suppress …

Lattice Instability and Ultralow Lattice Thermal Conductivity of Layered PbIF

N Yedukondalu, A Shafique… - … Applied Materials & …, 2022 - ACS Publications
Understanding the interplay between various design strategies (for instance, bonding
heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal …

Fluctuating bonding leads to glass-like thermal conductivity in perovskite rare-earth tantalates

J Che, X Liu, X Wang, Q Zhang, G Liang, S Zhang - Acta Materialia, 2022 - Elsevier
Understanding the glass-like thermal conductivity (κ) in simple-composition crystalline
materials is critical for the development and design of low‒κ materials. Here, we report the …

Microscopic mechanism of unusual lattice thermal transport in TlInTe2

K Pal, Y Xia, C Wolverton - npj Computational Materials, 2021 - nature.com
We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κ l) of
TlInTe2 and its weak temperature dependence using a unified theory of lattice heat …

Absence of phonon gap driven ultralow lattice thermal conductivity in half-Heusler LuNiBi

X Yu, J Hong - Journal of Materials Chemistry C, 2021 - pubs.rsc.org
Thermoelectric materials are capable of converting waste heat into electricity. Half-Heusler
materials, as one of the promising candidates for thermoelectrics, have a relatively low figure …

Revisiting lattice thermal conductivity of CsCl: The crucial role of quartic anharmonicity

X Wang, M Feng, Y Xia, J Sun, X Ding, B Li… - Applied Physics …, 2024 - pubs.aip.org
Thermal conductivity (⁠ κ L⁠) plays a critical role in thermal management applications.
Usually, crystals with simpler structures exhibit higher κ L due to fewer phonon scatterings …