Enhancing the performance of BN nanosheets as promising anode material for Li-ion batteries with carbon-doping

Li-ion batteries (LIB) are an integral part of portable electronic gadgets. Enhancing the performance of LIB is an active area of research. Here, we investigated the lithiation properties of pure and C-doped BN (BCN) nanosheets using density functional theory. Our calculations show that adsorption energy (E_ad) significantly improves via C-doping and it is reciprocal to Li concentration. Depending on E_ad, BCN exhibits a wider range of theoretical specific capacity and open circuit voltage (OCV). We obtained a remarkable specific capacity of 778.50 mAhg^-1 with an OCV of 0.72 V. A significant charge transfer (0.3e) is also witnessed from Li to nanosheet at local level. A semiconductor to metallic transition is also predicted for higher Li coverage, which pledges for enhanced rate capability. Molecular dynamic analysis indicates that BCN recovers the structural deformations during charging and discharging process. Present calculations show that BCN could be a promising anode material in LIB.