Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Two-dimensional (2D) Beryllium Oxide (BeO) monolayer has been recently synthesized.
• Understanding the tunability of its electronic and magnetic properties is crucial for advanced applications.

Purpose of the Study:

• To systematically investigate the effects of atom adsorption, substitutional doping, and vacancy defects on the electronic and magnetic properties of a hexagonal BeO monolayer.
• To explore band gap engineering possibilities for transforming BeO monolayer into semiconductors, dilute magnetic semiconductors, or half-metals.

Main Methods:

• Density functional theory (DFT)-based first-principles calculations were employed.
• Calculations included adsorption of 27 different atoms, substitutional doping, and vacancy defect analysis.
• Key properties such as bond length, work function, charge difference, magnetic moment, and formation energy were computed.

Main Results:

• The pristine BeO monolayer exhibits an indirect band gap of 5.9 eV, classifying it as a semiconductor.
• Various modifications significantly altered the electronic properties, including band gap modulation.
• Specific modifications demonstrated the potential to transform BeO monolayer into dilute magnetic semiconductors or half-metals.

Conclusions:

• Atom adsorption, doping, and defects offer powerful and controllable methods for tuning the electronic and magnetic properties of 2D BeO.
• These findings provide theoretical insights for experimental studies on 2D BeO growth and property manipulation.
• The engineered BeO monolayer holds promise for diverse applications in advanced nanoelectronics.