Deep Generative Model of Interfacial Structures in Phase Transformation of an MoWSe2 Monolayer

ORAL

Abstract

Optical and electrical properties of two-dimensional layered materials can be tuned by mechanical straining, which induces transformations from semiconducting to metallic phases. We use deep generative variational autoencoder (VAE) model, trained by molecular dynamics simulation data of dynamic fracture in an MoWSe2 monolayer, to predict transition pathways consisting of novel intermediate structures (a and b) between the semiconducting (2H) and metallic (1T) phases. In addition, a conditional variational autoencoder (CVAE) is used to generate intermediate structures such as a or b , and defects. Structures synthesized from VAE and CVAE are validated by quantum simulations based on density functional theory. Quantum simulations show that structures generated by VAE and CVAE are stable and can be used for nanoelectronics applications.

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Presenters

  • Pankaj Rajak

    University of Southern California, Argonne national laboratory, Argonne Leadership Computing Facility, Argonne National Laboratory, Physics & Astronomy, University of Southern California

Authors

  • Pankaj Rajak

    University of Southern California, Argonne national laboratory, Argonne Leadership Computing Facility, Argonne National Laboratory, Physics & Astronomy, University of Southern California

  • Aravind Krishnamoorthy

    University of Southern California, Physics & Astronomy, University of Southern California

  • Aiichiro Nakano

    University of Southern California, Physics, University of Southern California, Physics & Astronomy, University of Southern California

  • Rajiv Kalia

    University of Southern California, Physics, University of Southern California, Physics & Astronomy, University of Southern California

  • Priya Vashishta

    University of Southern California, Physics, University of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California, Physics & Astronomy, University of Southern California