Silicene/boron nitride heterostructure for the design of highly efficient anode materials in lithium-ion battery

The performance of silicene/boron nitride heterostructure as anode material in lithium-ion batteries (LIBs) has been investigated by first-principles calculations. From the interfacial synergy effect, an enhanced adsorption of Li ions on BN is found in the resulted heterostructure compared with pristine BN system. Also, lowered diffusion barriers are found in the BN/Li/silicene and BN/silicene/Li systems compared with pristine silicene system. In addition, silicene/BN system can achieve high Li storage capacity with a maximum value reaching 1015 mA h g^-1. The junction shows a volume change of only 1.3% between the charged and uncharged states. It means the highly enhanced thermodynamic stability compared with the pristine silicene sheet, which is promising as a good potential anode material in LIBs.