Resonant bonding leads to low lattice thermal conductivity

Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei; Zhou, Jiawei; Tian, Zhiting; Chen, Gang

doi:10.1038/ncomms4525

Title: Resonant bonding leads to low lattice thermal conductivity

Journal Article · Mon Apr 28 00:00:00 EDT 2014 · Nature Communications

DOI:https://doi.org/10.1038/ncomms4525· OSTI ID:1383720

Lee, Sangyeop ^[1]; Esfarjani, Keivan ^[2]; Luo, Tengfei ^[3]; Zhou, Jiawei ^[1]; Tian, Zhiting ^[1]; Chen, Gang ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Rutgers Univ., New Brunswick, NJ (United States); Rutgers Univ., Piscataway, NJ (United States)
Univ. of Notre Dame, IN (United States)

Understanding the lattice dynamics and low thermal conductivities of IV–VI, V₂–VI₃ and V materials is critical to the development of better thermoelectric and phase-change materials. In this report we offer a link between chemical bonding and low thermal conductivity. Our first-principles calculations reveal that long-ranged interaction along the $$\langle$$100$$\rangle$$ direction of the rocksalt structure exist in lead chalcogenides, SnTe, Bi₂Te₃, Bi and Sb due to the resonant bonding that is common to all of them. This long-ranged interaction in lead chalcogenides and SnTe cause optical phonon softening, strong anharmonic scattering and large phase space for three-phonon scattering processes, which explain why rocksalt IV–VI compounds have much lower thermal conductivities than zincblende III–V compounds. The novel insights on the relationship between resonant bonding and low thermal conductivity will help in the development of better thermoelectric and phase change materials.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1383720

Journal Information:: Nature Communications, Vol. 5, Issue 1; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 467 works

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Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors Feng, Zhenzhen; Fu, Yuhao; Zhang, Yongsheng arXiv https://doi.org/10.48550/arxiv.2001.08029	text	January 2020
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