A DFT Study on the Potential Application of Graphene-Like Pure and Doped Boron Phosphide Monolayer in Li- and Na-Ion Batteries

In the present investigation, the potential application of graphene-like boron phosphide (BP) monolayer in alkali metal batteries is studied using density functional theory. The alkali metals such as Li or Na atom/ion adsorption on pure and impurities-doped BP monolayer is studied using M06-2X/6-31G( d,p ) method. Our calculations show that the most favorable site for the adsorption of alkali metal atom/ion on BP is the hollow site. The structural parameters are significantly altered due to the substitution of impurities (N or Al) in BP. Similarly, the HOMO and LUMO levels are shifted i.e., the conduction band and valence band region significantly shifted because of the adsorption of alkali metal atom/ion on BP monolayer. The adsorption energy is large for Li adsorbed pure and impurities-doped BP monolayer. This indicates that the pure BP or impurities doped BP monolayer is a suitable anode material for Li-ion batteries.