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Picosecond Electronic and Structural Dynamics in Photo-excited Monolayer MoSe2

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A Correction to this article was published on 19 September 2023

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Abstract

Monolayers of semiconducting transitional metal dichalcogenides (TMDC) are emerging as strong candidate materials for next generation electronic and optoelectronic devices, with applications in field-effect transistors, valleytronics, and photovoltaics. Prior studies have demonstrated strong light-matter interactions in these materials, suggesting optical control of material properties as a promising route for their functionalization. However, the electronic and structural dynamics in response to electronic excitation have not yet been fully elucidated. In this work, we use non-adiabatic quantum molecular dynamics simulations based on time-dependent density functional theory to study lattice dynamics of a model TMDC monolayer of MoSe2 after electronic excitation. The simulation results show rapid, sub-picosecond lattice response, as well as finite-size effects. Understanding the sub-picosecond atomic dynamics is important for the realization of optical control of the material properties of monolayer TMDCs, which is a hopeful, straightforward tactic for functionalizing these materials.

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Authors and Affiliations

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

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

  2. Department of Physics, University of Southern California, Los Angeles, CA, 90089, USA

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

  3. Department of Computer Science, University of Southern California, Los Angeles, CA, 90089, USA

    Aiichiro Nakano, Rajiv K. Kalia & Priya Vashishta

  4. Department of Chemical Engineering and Material Science, University of Southern California, Los Angeles, CA, 90089, USA

    Aiichiro Nakano, Rajiv K. Kalia & Priya Vashishta

  5. Department of Biological Sciences, University of Southern California, Los Angeles, CA, 90089, USA

    Aiichiro Nakano

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

    Hiroyuki Kumazoe, Masaaki Misawa & Fuyuki Shimojo

Authors
  1. Lindsay Bassman Oftelie
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  2. Aravind Krishnamoorthy
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  3. Aiichiro Nakano
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  4. Rajiv K. Kalia
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  5. Hiroyuki Kumazoe
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  6. Masaaki Misawa
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  7. Fuyuki Shimojo
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  8. Priya Vashishta
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This article was updated to correct Lindsay Bassman Oftelie’s name.

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Bassman Oftelie, L., Krishnamoorthy, A., Nakano, A. et al. Picosecond Electronic and Structural Dynamics in Photo-excited Monolayer MoSe2. MRS Advances 3, 391–396 (2018). https://doi.org/10.1557/adv.2018.259

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