A Novel BC2N Monolayer as Anode Material for Li-Ion Battery

Abstract

The stability, mechanical and electronic properties of a BC2N monolayer and its potential use as an anode material for Li-ion batteries were explored using the density functional theory calculation. The proposed BC2N monolayer shows good thermal and dynamical stabilities, as indicated by the ab initio molecular dynamics simulations and phonon dispersion calculations. The BC2N monolayer exhibits highly anisotropic mechanical properties. The electronic structure calculation based on the hybrid functional suggests that the BC2N monolayer is an indirect bandgap (~1.8 eV) semiconductor. The BC2N monolayer shows linear dichroism and is able to harvest visible and ultraviolet light. To investigate the application of the BC2N monolayer as a potential anode material for Li-ion batteries, the Li adsorption and diffusion on the monolayer were studied. The BC2N monolayer exhibits a high theoretical capacity of 1098 mAh/g for Li-ion batteries. The calculated diffusion barrier of Li ion is 0.45 eV, suggesting a rapid Li-ion charge and discharge rate. The unique mechanical and optical properties of the BC2N monolayer also make it an attractive material for use in advanced nanomechanical and optoelectronic devices.

Exploring the potential of T-Graphene-like BC2N monolayer as an anode material for Na/K-Ion batteries

“…In contrast to T-graphene, which exhibits metallic behavior [31], the T-graphene like BC 2 N monolayer behaves as a semiconductor. Previous theoretical work suggests that the primary contribution to the density of states in the conduction and valence bands of BC 2 N comes from the p orbitals of B and C atoms [22]. However, upon the adsorption of Na/K atoms, the electronic state of BC 2 N transitions into a metallic state.…”

“…In recent studies, T-graphene, a carbon monolayer consisting of flat structures incorporating both C8 and C4 rings, has been predicted to be a potential candidate as alkali-ions batteries anode [20,21]. The theoretical studies propose that the incorporation of N and B atoms into T-graphene can lead to the formation of a B-C-N nanosheet that exhibits a stable T-graphene-like structure [22,23]. Recent studies suggested that T-graphene like BC 2 N is a promising material for use in lithium-ion batteries as an anode [22].…”

“…The theoretical studies propose that the incorporation of N and B atoms into T-graphene can lead to the formation of a B-C-N nanosheet that exhibits a stable T-graphene-like structure [22,23]. Recent studies suggested that T-graphene like BC 2 N is a promising material for use in lithium-ion batteries as an anode [22].…”

Unveiling the potential of a BCN-biphenylene monolayer as a high-performance anode material for alkali metal ion batteries: a first-principles study

“…91 The gravimetric capacity of Li is also higher than those of other 2D materials such as graphene (744 mA h g −1 ), 81 g-borocarbonitrides (710 mA h g −1 ), 95 g-C 3 N 4 (943 mA h g −1 ), 96 and T-graphene (876.55 mA h g −1 ) 97 and comparable to those of the carbonbased biphenylene monolayer (1075.37 mA h g −1 ) 54 and BC 2 N monolayer (1098 mA h g −1 ). 98 Similarly, the storage capacity of bpn-BCN for Na and K is slightly lower than that of the previously reported carbon biphenylene monolayer for Na and K. 99,100 To assess the impact of alkali metal atom adsorption on the volume change of the bpn-BCN monolayer, we investigated the in-plane expansion of the bpn-BCN single layer. As expected, the lattice parameter increases with increasing M adsorption.…”