First principles investigation of arsenic functionalized MgO nanoribbons

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Magnesium Oxide Nanoribbons (MgONRs) are being explored for nanoelectronic applications.
• Understanding their interaction with other elements is crucial for material design.

Purpose of the Study:

• To investigate the effects of Arsenic (As) atom interaction on the properties of MgONRs.
• To evaluate the electronic and transport characteristics of As-passivated MgONRs.

Main Methods:

• First-principles calculations based on density functional theory (DFT).
• Analysis of electronic properties, stability, and current-voltage (I-V) characteristics.

Main Results:

• Arsenic termination significantly improves MgONR stability compared to hydrogen passivation.
• As-passivated MgONRs exhibit altered electronic properties and enhanced current conductivity.
• Carrier transmission is primarily observed through the edges of the nanoribbons.

Conclusions:

• MgONRs functionalized with Arsenic show enhanced stability and conductivity.
• These findings suggest MgONRs are suitable for advanced nanoelectronic applications.