Ultralow Thermal Conductivity in Two-Dimensional MoO3

Zhen Tong, Traian Dumitricǎ, Thomas Frauenheim

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Monolayer molybdenum trioxide (MoO3) is an emerging two-dimensional (2D) material with high electrical conductivity but unexplored thermal conductivity. Using first-principles calculations and a Boltzmann transport theoretical framework, we predict a record low room-temperature phonon thermal conductivity (κp) of 1.57 and 1.26 W/mK along the principal in-plane directions of the MoO3 monolayer. The behavior is attributed to the combination of soft flexural and in-plane acoustic modes, which are coupled through the finite layer thickness, and to the strong bonding anharmonicity, which gives rise to significant 3- and 4-phonon scattering. These insights suggest new indicators for guiding the search of 2D materials with low κp and motivates κp measurements in MoO3 and its applications as a thermoelectric and thermally protective material.

Original languageEnglish (US)
Pages (from-to)4351-4356
Number of pages6
JournalNano letters
Issue number10
StatePublished - May 26 2021

Bibliographical note

Funding Information:
We thank Dr. ChiYung Yam and Dr. Alessandro Pecchia for valuable discussions. Z.T. acknowledges the support by China Postdoctoral Science Foundation (Grant 2020M680127), Guangdong Basic and Applied Basic Research Foundation (Grants 2020A1515110838 and 2021A1515011688), and Shenzhen Science and Technology Program (Grant RCBS20200714114919142). T.F. acknowledge support from DFG FR-2833/7 and the National Natural Science Foundation of China (Grant U1930402). Simulations were preformed at the Tainhe2-JK of Beijing Computational Science Research Center.

Publisher Copyright:


  • ab initio calculations
  • anharmonicity
  • bending rigidity
  • phonon scattering
  • thermal conductivity
  • two-dimensional materials

PubMed: MeSH publication types

  • Journal Article


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