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Updated: May 7, 2026

Light Enhanced Hydrofluoric Acid Passivation: A Sensitive Technique for Detecting Bulk Silicon Defects

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Published on: January 4, 2016

Li-ion adsorption and diffusion on two-dimensional silicon with defects: a first principles study.

Jeffry Setiadi¹, Matthew D Arnold, Michael J Ford

¹School of Physics and Advanced Materials, University of Technology, Sydney , P.O. Box 123, Broadway, New South Wales 2007, Australia.

ACS Applied Materials & Interfaces

|October 5, 2013

Summary

Silicene shows promise for lithium-ion batteries due to its high lithium adsorption energy and excellent surface/bulk diffusion. Its lower defect formation energy compared to graphene suggests enhanced performance for energy storage applications.

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Published on: July 17, 2020

Area of Science:

Materials Science
Condensed Matter Physics
Electrochemistry

Background:

Silicene, a 2D silicon allotrope, is explored as a potential material for energy storage.
Graphene serves as a benchmark for 2D materials in battery applications.
Understanding lithium interaction with 2D materials is crucial for battery development.

Purpose of the Study:

Investigate the binding and diffusion of lithium (Li) on silicene.
Evaluate silicene's potential for application in lithium-ion (Li-ion) batteries.
Compare silicene's properties with graphene for battery applications.

Main Methods:

First principles calculations were employed to simulate Li behavior on silicene.
Analysis of defect formation energy in silicene.
Calculation of lithium adsorption energy and diffusion barriers on silicene.

Main Results:

Silicene exhibits a lower defect formation energy than graphene, indicating higher defect prevalence.
Lithium adsorption energy on defective silicene exceeds lithium's bulk cohesive energy, ensuring storage stability.
High lithium mobility on silicene surfaces (barriers 0.28-0.30 eV) and low diffusion barriers through silicene (0.05 eV for double vacancy, 0.88 eV for single vacancy).

Conclusions:

Silicene's properties, including defect tolerance and facile lithium diffusion, make it a promising candidate for Li-ion battery anodes.
The low energy barriers for lithium surface and bulk diffusion suggest efficient ion transport.
Further research into silicene-based batteries is warranted based on these computational findings.