Lithium adsorption properties of monolayer B$_5$Se

Abstract: B$_5$Se this work we investigate the Li adsorption properties of a hybrid 2D material, namely monolayer B5Se with first principles calculations. 2 dimensional B$_5$Se was found to have a distorted hexagonal structure with five B atoms and one Se atom at the vertices of each hexagon. The density functional theory (DFT) calculations are performed with the generalized gradient approximation (GGA) and Perdew-Burke-Ernzerhoff (PBE) exchange correlation functional. The results were inclusive of van der Waals corrections with Grimmes DFT-D2 scheme. Electrode performance metrics, as the most preferred adsorption sites and adsorption energies, open circuit anode potentials, charge density differences and specific capacities for varying adatom coverage were evaluated with the DFT calculations. The adatom diffusion barriers were evaluated with a nudged elastic band (NEB) method. The ab-initio calculations predict a maximum theoretical specific capacity of 1486.87 mAhg$^{-1}$ for Li adsorption on 2D B$_5$Se, which is over four times that of conventional Li ion battery anode materials. This coupled with an open circuit anode potential of 0.291-0.179V for different degrees of Li coverage, and a small Li diffusion barrier of 0.15eV, metallic nature of the sheet under pure and lithiated conditions and good charge density variations, make monolayer B$_5$Se a potent anode material for Li-ion battery applications.