Tunable Dirac states in doped B₂S₃ monolayers.

Area of Science:

• Condensed Matter Physics
• Materials Science
• Nanotechnology

Background:

• Two-dimensional (2D) Dirac materials exhibit high carrier mobility and ballistic transport.
• The hexagonal B₂S₃ monolayer, known as a photocatalyst, possesses potential for novel electronic applications.
• Pristine B₂S₃ shows Dirac points, but not precisely at the Fermi level (E_F).

Purpose of the Study:

• To engineer the B₂S₃ monolayer into a 2D Dirac material.
• To investigate the electronic structure modifications induced by atomic doping.
• To explore potential applications in spintronics and nanoelectronics.

Main Methods:

• First-principles calculations were employed to study the electronic structures.
• Atomic doping strategies using Carbon (C), Nitrogen (N), and Tin (Sn) were investigated.
• Analysis of Dirac cone positioning relative to the Fermi level (E_F) and band structures.

Main Results:

• Doping B₂S₃ with C, N, or Sn successfully tunes Dirac cones to the Fermi level (E_F).
• Carbon-doped B₂S₃ exhibits half-metallic Dirac properties, suitable for spintronics.
• Nitrogen- and Tin-doped B₂S₃ form kagome bands near E_F due to orbital hybridization.
• The B₂S₃ monolayer demonstrates a Young's modulus of 65.23 N m^-1, indicating suitability as a buffer material.

Conclusions:

• Doped B₂S₃ monolayers are promising candidates for 2D Dirac materials.
• These materials offer tunable electronic properties for advanced nanoelectronic devices.
• The findings highlight the potential of B₂S₃ in spintronics and beyond.