Using the bond valence sum model to calculate Li-diffusion pathways in Silicene with MgX₂ (X=Cl, Br, I) substrates

Keyphrases

• Bond Valence Sum 100%
• Li Diffusion 100%
• Silicene 100%
• Li-ion 66%
• Forgoing 33%
• DFT Study 33%
• Good Enough 33%
• Diffusion Barrier 33%
• Initial Position 33%
• Surface Diffusion 33%
• Magnesium Bromide 33%
• Migration Barrier 33%
• Low Migration 33%
• Interface Height 33%
• Magnesium Chloride 33%
• DFT Geometry Optimization Calculations 33%
• BVS Calculation 33%

Physics

• Density Functional Theory 100%
• Silicene 100%
• Crystal Structure 33%
• Surface Diffusion 33%