Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Jang, Hanhwi; Toriyama, Michael Y.; Abbey, Stanley; Frimpong, Brakowaa; Snyder, G. Jeffrey; Jung, Yeon Sik; Oh, Min‐Wook

doi:10.1002/advs.202308075

Title: Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Journal Article · Tue Apr 16 00:00:00 UTC 2024 · Advanced Science

DOI: https://doi.org/10.1002/advs.202308075 · OSTI ID:2471919

Jang, Hanhwi ^[1]; Toriyama, Michael Y. ^[2]; Abbey, Stanley ^[3]; Frimpong, Brakowaa ^[3]; Snyder, G. Jeffrey ^[2]; Jung, Yeon Sik ^[4];

^[3]

Korea Advanced Institute of Science and Technology (KAIST), Daejeon (Korea, Republic of); OSTI
Northwestern University, Evanston, IL (United States)
Hanbat National University, Daejeon (Korea, Republic of)
Korea Advanced Institute of Science and Technology (KAIST), Daejeon (Korea, Republic of)

Manipulating thermal properties of materials can be interpreted as the control of how vibrations of atoms (known as phonons) scatter in a crystal lattice. Compared to a perfect crystal, crystalline solids with defects are expected to have shorter phonon mean free paths caused by point defect scattering, leading to lower lattice thermal conductivities than those without defects. While this is true in many cases, alloying can increase the phonon mean free path in the Cd-doped AgSnSbSe₃ system to increase the lattice thermal conductivity from 0.65 to 1.05 W m^–1 K^–1 by replacing 18% of the Sb sites with Cd. It is found that the presence of lone pair electrons leads to the off-centering of cations from the centrosymmetric position of a cubic lattice. X-ray pair distribution function analysis reveals that this structural distortion is relieved when the electronic configuration of the dopant element cannot produce lone pair electrons. Furthermore, a decrease in the Grüneisen parameter with doping is experimentally confirmed, establishing a relationship between the stereochemical activity of lone pair electrons and the lattice anharmonicity. The observed “harmonic” behavior with doping suggests that lone pair electrons must be preserved to effectively suppress phonon transport in these systems.

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Research Organization:: Krell Institute, Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0020347

OSTI ID:: 2471919

Journal Information:: Advanced Science, Journal Name: Advanced Science Journal Issue: 24 Vol. 11; ISSN 2198-3844

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

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