Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves

Nitish Baradwaj; Anikeya Aditya; Ankit Mishra; Kory Burns; Eric Lang; Jordan A. Hachtel; Khalid Hattar; Assel Aitkaliyeva; Aiichiro Nakano; Priya Vashishta; Rajiv Kalia

doi:10.1038/s41524-024-01315-5

Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves

Nitish Baradwaj, Anikeya Aditya, Ankit Mishra, Kory Burns, Eric Lang, Jordan A. Hachtel, Khalid Hattar, Assel Aitkaliyeva, Aiichiro Nakano, Priya Vashishta, Rajiv Kalia

electron Microscopy and Microanalysis

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS₂. Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS₂ bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS₂ monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS₂ by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS₂ layers.

Original language	English
Article number	137
Journal	npj Computational Materials
Volume	10
Issue number	1
DOIs	https://doi.org/10.1038/s41524-024-01315-5
State	Published - Dec 2024

Funding

This work was supported by the National Science Foundation, Future Manufacturing Program, Award 2036359 and performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy Office of Science. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. DOE’s National Nuclear Security Administration under contract DE-NA-0003525. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. A.A. acknowledges the funding from the US Department of Energy, Office of Science, Basic Energy Sciences, Award #DESC0019014 ‘Establishing defect-property relationships for 2D nanomaterials.’

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Baradwaj, N., Aditya, A., Mishra, A., Burns, K., Lang, E., Hachtel, J. A., Hattar, K., Aitkaliyeva, A., Nakano, A., Vashishta, P., & Kalia, R. (2024). Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves. npj Computational Materials, 10(1), Article 137. https://doi.org/10.1038/s41524-024-01315-5

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title = "Probing phonon focusing, thermomechanical behavior, and moir{\'e} patterns in van der Waals architectures using surface acoustic waves",

abstract = "Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS2. Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS2 bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young{\textquoteright}s modulus and thermal conductivity of an MoS2 monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS2 by an order of magnitude. We also observe dramatic changes in moir{\'e} patterns, phonon focusing, and cuspidal structures on 2D-MoS2 layers.",

author = "Nitish Baradwaj and Anikeya Aditya and Ankit Mishra and Kory Burns and Eric Lang and Hachtel, \{Jordan A.\} and Khalid Hattar and Assel Aitkaliyeva and Aiichiro Nakano and Priya Vashishta and Rajiv Kalia",

note = "Publisher Copyright: {\textcopyright} This is a U.S. Government work and not under copyright protection in the US; foreign copyright protection may apply 2024.",

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doi = "10.1038/s41524-024-01315-5",

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AU - Baradwaj, Nitish

AU - Aditya, Anikeya

AU - Mishra, Ankit

AU - Burns, Kory

AU - Lang, Eric

AU - Hachtel, Jordan A.

AU - Hattar, Khalid

AU - Aitkaliyeva, Assel

AU - Nakano, Aiichiro

AU - Vashishta, Priya

AU - Kalia, Rajiv

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N2 - Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS2. Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS2 bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS2 monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS2 by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS2 layers.

AB - Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS2. Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS2 bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS2 monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS2 by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS2 layers.

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Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves

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