Multidimensional B4N materials as novel anode materials for lithium ion batteries

Abstract

Based on first-principles calculations and ab initio molecular dynamics simulations, multidimensional B₄N materials are investigated as anode materials for lithium ion batteries. The present results show that the monolayer B₄N can reach a remarkably high specific capacity of 1874.27 mA h g⁻¹ and possesses a low diffusion barrier (0.29 eV). Testing of bilayer B₄N and bulk B₄N reveals that the materials exhibit irreversible structural phase transformation. They are transformed from a layered structure to the more stable cavity–channel structure due to the adsorption of Li atoms. The volume expansions of their saturated lithiation cavity–channel structures are about 12%, which is close to that of graphite (10%). Moreover, it is found that the energy barriers of the bilayer and bulk B₄N are less than 0.5 eV in the cavity–channel. The saturated adsorption of bulk B₄N yields a specific capacity of 468.57 mA h g⁻¹, which is higher than that of commercial graphite (372 mA h g⁻¹). More importantly, all the lithiation structures in the monolayer, bilayer, and bulk B₄N are verified to be thermodynamically stable at 350 K. These findings may encourage further experimental investigation in the design of multidimensional B₄N materials as novel candidate anode materials for lithium ion batteries.