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2D selenium allotropes from first principles and swarm intelligence.

Chao Liu1,2, Tao Hu1,2, Yabei Wu1,2

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|February 9, 2019
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Summary
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Researchers discovered three new 2D selenium allotropes: T-Se, C-Se, and S-Se. C-Se exhibits ferroelectric properties, while S-Se shows unique Dirac cone behavior, expanding the possibilities for novel 2D materials.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Two-dimensional (2D) materials beyond graphene and transition metal dichalcogenides are actively sought for novel electronic and physical properties.
  • Selenium, a chalcogen, has been less explored for stable 2D allotropes compared to sulfur or tellurium.

Purpose of the Study:

  • To computationally screen and identify stable 2D monolayer structures composed solely of selenium.
  • To investigate the structural, electronic, and physical properties of the predicted selenium allotropes.
  • To explore the potential applications arising from the unique characteristics of these new 2D materials.

Main Methods:

  • Crystal structure prediction using particle-swarm optimization combined with first-principles calculations.
  • Stability analysis via phonon dispersion and formation energy calculations.
  • Electronic band structure calculations using the hybrid HSE06 functional, including spin-orbit coupling effects.

Main Results:

  • Three stable 2D selenium allotropes were identified: T-Se (1T-MoS2-like), C-Se (helical chain), and S-Se (square structure).
  • T-Se and C-Se are indirect band gap semiconductors (1.11 eV and 2.64 eV, respectively).
  • C-Se exhibits spontaneous in-plane ferroelectric polarization (2.68 × 10^-10 C m^-1).
  • S-Se possesses a Dirac cone, with a tunable band gap (0.11 eV with spin-orbit coupling) and anisotropic band dispersion.

Conclusions:

  • The study successfully expands the family of 2D materials by introducing novel selenium allotropes.
  • The identified 2D selenium structures exhibit diverse electronic and physical properties, including semiconducting behavior, ferroelectricity, and Dirac cone features.
  • These versatile properties suggest potential applications in electronics, spintronics, and low-dimensional device technologies.