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Ultralow Thermal Conductivity in Two-Dimensional MoO3.

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  • 1Shenzhen JL Computational Science and Applied Research Institute, Shenzhen 518131, China.

Nano Letters
|May 12, 2021
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Summary

Monolayer molybdenum trioxide (MoO3) exhibits exceptionally low thermal conductivity due to unique acoustic modes and strong anharmonicity. This discovery highlights its potential for thermoelectric and thermal protection applications.

Keywords:
ab initio calculationsanharmonicitybending rigidityphonon scatteringthermal conductivitytwo-dimensional materials

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Monolayer molybdenum trioxide (MoO3) is a novel two-dimensional (2D) material.
  • It possesses high electrical conductivity but its thermal transport properties remain largely uncharacterized.

Purpose of the Study:

  • To theoretically predict the phonon thermal conductivity (κp) of monolayer MoO3.
  • To elucidate the underlying mechanisms responsible for its thermal behavior.
  • To explore potential applications in thermoelectrics and thermal management.

Main Methods:

  • First-principles calculations were employed to investigate the material's properties.
  • A Boltzmann transport theoretical framework was utilized to determine thermal conductivity.
  • Analysis focused on phonon modes and anharmonic scattering processes.

Main Results:

  • A record-low room-temperature phonon thermal conductivity was predicted: 1.57 W/mK and 1.26 W/mK along principal in-plane directions.
  • Soft flexural and in-plane acoustic modes, coupled by finite layer thickness, contribute to low κp.
  • Strong bonding anharmonicity leads to significant 3- and 4-phonon scattering, further reducing thermal conductivity.

Conclusions:

  • Monolayer MoO3 exhibits exceptionally low thermal conductivity, making it a promising candidate for advanced applications.
  • The findings provide new criteria for identifying 2D materials with low thermal conductivity.
  • Further experimental validation of predicted κp and exploration of MoO3 in thermoelectric and thermal protection devices are motivated.