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Kinetics and Atomic Mechanisms of Structural Phase Transformations in Photoexcited Monolayer TMDCs

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A Correction to this article was published on 19 September 2023

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Abstract

Rapid transitions between semiconducting and metallic phases of transition-metal dichalcogenides are of interest for 2D electronics applications. Theoretical investigations have been limited to using thermal energy, lattice strain and charge doping to induce the phase transition, but have not identified mechanisms for rapid phase transition. Here, we use density functional theory to show how optical excitation leads to the formation of a low-energy intermediate crystal structure along the semiconductor-metal phase transition pathway. This metastable crystal structure results in significantly reduced barriers for the semiconducting-metal phase transition pathway leading to rapid transition in optically excited crystals.

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Authors and Affiliations

  1. Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA, 90089, USA

    Aravind Krishnamoorthy, Lindsay Bassman Oftelie, Rajiv K. Kalia, Aiichiro Nakano & Priya Vashishta

  2. Department of Physics, Kumamoto University, Kumamoto, 860-8555, Japan

    Fuyuki Shimojo

Authors
  1. Aravind Krishnamoorthy
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  2. Lindsay Bassman Oftelie
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  3. Rajiv K. Kalia
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  4. Aiichiro Nakano
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  5. Fuyuki Shimojo
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  6. Priya Vashishta
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Additional information

This article was updated to correct Lindsay Bassman Oftelie’s name.

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Krishnamoorthy, A., Bassman Oftelie, L., Kalia, R.K. et al. Kinetics and Atomic Mechanisms of Structural Phase Transformations in Photoexcited Monolayer TMDCs. MRS Advances 3, 345–350 (2018). https://doi.org/10.1557/adv.2018.122

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