Strain-tunable electronic and optical properties of BC₃ monolayer

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Two-dimensional (2D) layered nanostructures are crucial for advanced nanoelectronic and optoelectronic applications.
• Exploring novel 2D materials beyond graphene is essential for technological innovation.

Purpose of the Study:

• To investigate the structural, elastic, electronic, and optical properties of BC3 monolayers.
• To assess the stability and potential applications of BC3 monolayers in electronic devices.

Main Methods:

• First-principles calculations using a screened hybrid density functional (HSE06).
• Analysis of structural stability, elastic properties (in-plane stiffness), and electronic band structure.
• Investigation of optical properties via complex dielectric function and excitonic effects.
• Exploration of the impact of in-plane strain on material properties.

Main Results:

• BC3 monolayers demonstrate high dynamic stability and significant in-plane stiffness (316.2 N cm⁻¹).
• BC3 is an indirect band gap semiconductor with a band gap of 1.839 eV.
• Excitonic effects influence the optical properties, which are tunable under strain.

Conclusions:

• BC3 monolayers possess favorable structural and electronic properties for nanoelectronic and optoelectronic applications.
• The tunable band gap and strain-dependent optical characteristics make BC3 a promising material for future devices.