Pure and Silicon Doped Boron Carbide (BC3) Monolayer as Electrode Material for Li and Na-Ion Batteries - A DFT Examination

Abstract

In this work, density functional theory calculations are performed to study Pure and Silicon doped boron carbide (BC3 ) as electrode material for alkali metal batteries. The structures of Pure and Silicon doped boron carbide (BC3 ) monolayer have been optimized using M06-2X/6-31+G*. Our calculations show that, the energy gap of BC3 is significantly reduced due to doping with Si. The adsorption of Li/Li+ and Na/Na+ on pure and Silicon doped BC3 are also investigated. Our adsorption energy calculations indicate that the Li/Na atom adsorbed on Pure and Silicon doped BC3 having high adsorption energy than Li/Na ion adsorbed on Pure and Silicon doped BC3 . This is because of the smaller charge transfer in Li/Na ion adsorbed on monolayer compared to Li/Na atom adsorbed on monolayer. The calculated specific capacity values for Li+ adsorbed on Pure and Silicon doped BC3 are 215.77 mAh/g and 207.89 mAh/g while the Na+ adsorbed BC3 has specific capacity value to be 208.34 mAh/g and 200.98 mAh/g respectively. Since, Li+ adsorbed on BC3 has high Cp values than Na+ adsorbed on BC3 , which shows that Li+ is suitable for charge storage application than Na+ .