Resonant bonding leads to low lattice thermal conductivity
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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.
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The simulations reproduce the anomalously strong long-range interactions expected along the <100> direction that have been attributed to resonant bonding involving p-band valence electrons.
“The calculations reproduce the anomalously strong long-range interactions that are expected along this direction that have been attributed to resonant bonding involving p-band valence electrons22.”
From The origin of incipient ferroelectricity in lead telluride (2016) · cites this paper as [22]
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- Authors
- Lee, S., Esfarjani, K., Luo, T., Zhou, J., Tian, Z., & Chen, G.
- Affiliations
- Massachusetts Institute of Technology (US)
- Rutgers, The State University of New Jersey (US)
- University of Notre Dame (US)
- Corresponding author
- Chen, Gang
- Venue
- Nature Communications
- Published
- 2014-04-28
- Volume
- 5
- Issue
- 1
- Pages
- 3525-3525
- ISSN
- 2041-1723 (ISSN-L)
- OpenAlex
- W2031056282
- Cited by
- 679
- References
- 65
- Citations by year
- 2026: 45 · 2025: 53 · 2024: 72 · 2023: 61 · 2022: 69 · 2021: 76 · 2020: 67 · 2019: 58 · 2018: 60 · 2017: 43 · 2016: 36 · 2015: 30 · 2014: 8 · 2013: 1
- FWCI
- 17.70
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Licence
- Locations
- Nature Communications (publishedVersion)
- PubMed (publishedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- RePEc: Research Papers in Economics (submittedVersion)
- DSpace@MIT (Massachusetts Institute of Technology) (submittedVersion, cc-by-nc)
- The HKU Scholars Hub (University of Hong Kong) (submittedVersion)
- Funders
- U.S. Department of Defense
- U.S. Department of Energy (DE‐FG02‐, DESC0001299, #DE-FG02-09ER46577)
- Ohio State University
- Samsung
- Office of Science (S3TEC, DE-FG02-09ER46577, DESC0001299, DE-SC0001299/DE-FG02-09ER46577)
- Solid-State Solar Thermal Energy Conversion, Massachusetts Institute of Technology (DE‐SC0001299, DE-SC0001299/DE-FG02-09ER46577, DE-FG02-09ER46577)
- Multidisciplinary University Research Initiative
- Basic Energy Sciences (DE-SC0001299/DE-FG02-09ER46577, SC0001299/DE-FG02-09ER46577, DE‐SC0001299, DE-FG02, DE-FG02- 09ER46577)
- Air Force Office of Scientific Research (DE-SC0001299/DE-FG02-09ER46577)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
- Physical Sciences › Materials Science › Materials Chemistry › Advanced Thermoelectric Materials and Devices
- Physical Sciences › Materials Science › Materials Chemistry › Thermal Expansion and Ionic Conductivity
- Keywords
- lattice thermal conductivity, resonant bonding, chemical bonding, lead chalcogenides, SnTe, Bi2Te3, Bi, antimony, rock salt structure, optical phonon softening, anharmonic phonon scattering, three-phonon scattering, thermoelectric materials, phase change materials, IV-VI compounds
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