Structures, Mobilities, and Electronic Properties of Functionalized Silicene: Superhalogen BO₂ Adsorption

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Silicene, a silicon allotrope, has a narrow band gap hindering nanoelectronic applications.
• Opening the band gap while preserving high carrier mobility is essential for silicene's technological advancement.

Purpose of the Study:

• Investigate the adsorption of boron-oxygen (BO2) superhalogens on silicene surfaces.
• Determine the impact of BO2 adsorption on silicene's electronic structure and carrier mobility.

Main Methods:

• Density Functional Theory (DFT) calculations.
• CALYPSO method for structural prediction.
• Electronic structure analysis.

Main Results:

• BO2 units preferentially adsorb in an adjacent mode on silicene.
• Silicene exhibits metallic properties upon BO2 adsorption, except for a specific (BO2)2 configuration.
• The (BO2)2-silicene system transitions from a direct to an indirect semiconductor.
• Calculated effective electron mass is lower than graphene, suggesting enhanced electron mobility.

Conclusions:

• BO2 adsorption is a viable strategy to tune silicene's electronic properties.
• The modified silicene demonstrates potential for high-performance nanoelectronic applications.
• Further research into superhalogen-silicene interactions could unlock new material functionalities.