Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure: a first-principles study

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Two-dimensional (2D) materials beyond graphene offer unique electronic and mechanical properties.
• Antimonide monolayers, such as AlSb and InSb, are emerging materials with potential for advanced applications.

Purpose of the Study:

• To investigate the electronic, mechanical, and optical characteristics of AlSb and InSb monolayers with double-layer honeycomb structures.
• To assess the stability and potential applications of these novel 2D materials.

Main Methods:

• Density Functional Theory (DFT) approach was employed.
• Phonon band structure and cohesive energy calculations were performed to confirm stability.
• Mechanical properties were analyzed, and electronic band structures were computed using GGA + SOC and HSE + SOC functionals.

Main Results:

• Phonon band structure and cohesive energy calculations confirmed the stability of AlSb and InSb monolayers.
• Mechanical property analysis indicated a brittle nature for both XSb monolayers.
• AlSb monolayer exhibits a direct bandgap, while InSb displays metallic characteristics.
• Both AlSb and InSb monolayers demonstrate absorption of ultraviolet light.

Conclusions:

• AlSb and InSb monolayers are stable, 2D materials with distinct electronic and mechanical properties.
• Their ability to absorb ultraviolet light opens avenues for applications in optoelectronics.
• These findings highlight the potential of XSb monolayers in novel optical and electronic devices.