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Functionalized few-layer silicene nanosheets: stability, elastic, structural, and electronic properties.

Bruno Ipaves1, João F Justo2, Lucy V C Assali1

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This study explores functionalized silicene nanosheets (Si2X2 bilayers and Si4X2 trilayers) using density functional theory. Several stable configurations were identified, showing potential for applications in energy storage and electronics.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Silicene, a 2D allotrope of silicon, offers unique electronic properties.
  • Functionalization of silicene nanosheets is crucial for tuning their properties.
  • Limited research exists on functionalized trilayer silicene systems.

Purpose of the Study:

  • To perform an ab initio investigation of functionalized few-layer silicene nanosheets (Si2X2 bilayers and Si4X2 trilayers).
  • To explore structural, energetic, thermodynamic, dynamic, elastic, and electronic properties of various stacking configurations.
  • To identify stable phases and potential applications of these novel materials.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Phonon dispersion spectra analysis for dynamic stability.
  • Calculation of standard enthalpies of formation.
  • Electronic band structure analysis.

Main Results:

  • Identified dynamically stable configurations for Si2N2 and Si2P2 bilayers, and Si4B2, Si4Al2, and Si4P2 trilayers.
  • Determined that N or P functionalization leads to indirect band gap semiconductors.
  • Found that B or Al functionalization results in metallic silicene nanosheets.
  • Four new functionalized trilayer silicene systems with promising properties were discovered.

Conclusions:

  • Several functionalized silicene nanosheets, particularly trilayers, exhibit dynamic stability and could be experimentally synthesized.
  • The electronic properties can be tuned by functionalization, leading to semiconducting or metallic behavior.
  • These novel silicene nanosheets show potential for applications in alkali-metal ion batteries, van der Waals heterostructures, UV-light devices, and thermoelectric materials.