Charged lithium adsorption on pristine and defective silicene: a theoretical study.

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Silicene is a promising 2D material for next-generation electronics.
• Lithium-ion batteries require advanced anode materials for improved performance.

Purpose of the Study:

• To investigate lithium adsorption on pristine and defective silicene using first-principles calculations.
• To evaluate the impact of lithium doping and defects on silicene's electronic properties and quantum capacity.

Main Methods:

• First-principles calculations were employed to simulate lithium adsorption.
• Structural, electronic, and charge density analyses were performed.
• Quantum capacity was calculated for various silicene configurations.

Main Results:

• Lithium adsorption stability was analyzed on pristine and defective silicene (single vacancy, double vacancy, Stone-Wales).
• Defects and lithium doping were found to displace the Fermi level and induce charge transfer.
• A magnetic moment was observed in the undoped single-vacancy silicene system.
• Quantum capacity was significantly improved in defective silicene with lithium doping, attributed to 3p orbitals near defects.

Conclusions:

• Defects and lithium doping enhance the quantum capacity of silicene, particularly under positive bias.
• The findings support silicene's potential as a candidate anode material for Li-ion batteries.
• This work offers a basis for future experimental validation of charged lithium doping on silicene.