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Strain engineering the work function in monolayer metal dichalcogenides.

Nicholas A Lanzillo1, Adam J Simbeck, Saroj K Nayak

  • 1Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY 12180, USA. Division of Science, Mathematics and Computing, Bard College, 30 Campus Road, Annandale-on-Hudson, NY 12504, USA.

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Compressive and tensile strain significantly alter the work function of metal dichalcogenide monolayers. Strain engineering offers a tunable method to modify electronic properties for advanced material applications.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Metal dichalcogenide monolayers are promising 2D materials with tunable electronic properties.
  • Work function is a critical parameter influencing device performance in nanoelectronics.

Purpose of the Study:

  • To investigate the impact of tensile and compressive strain on the work function of six different metal dichalcogenide monolayers.
  • To understand the underlying mechanisms responsible for strain-induced work function modulation.

Main Methods:

  • First-principles density functional theory calculations were employed.
  • Systematic analysis of strain effects on electronic structure and bonding was performed.

Main Results:

  • Compressive strain up to 10% continuously decreased the work function by up to 1.0 eV for all studied materials (MoS2, WS2, SnS2, VS2, MoSe2, MoTe2).
  • Tensile strain generally decreased the work function, with some instances of an initial increase at intermediate strain values.
  • Work function modulation was linked to changes in chalcogenide-metal bonds, total energy, and electrostatic potential.

Conclusions:

  • Strain engineering provides an effective route to tune the work function of metal dichalcogenide monolayers.
  • Understanding strain effects is crucial for designing next-generation electronic and optoelectronic devices based on these 2D materials.