Resonant bonding leads to low lattice thermal conductivity

Sangyeop Lee, Keivan Esfarjani, Tengfei Luo, Jiawei Zhou, Zhiting Tian and Gang Chen ()
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Sangyeop Lee: Massachusetts Institute of Technology
Keivan Esfarjani: Rutgers University
Tengfei Luo: University of Notre Dame
Jiawei Zhou: Massachusetts Institute of Technology
Zhiting Tian: Massachusetts Institute of Technology
Gang Chen: Massachusetts Institute of Technology

Nature Communications, 2014, vol. 5, issue 1, 1-8

Abstract: Abstract 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. Here we provide a link between chemical bonding and low thermal conductivity. Our first-principles calculations reveal that long-ranged interaction along the 〈100〉 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 new insights on the relationship between resonant bonding and low thermal conductivity will help in the development of better thermoelectric and phase change materials.

Date: 2014
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DOI: 10.1038/ncomms4525

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