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 suggest… Show more
“…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.…”
Section: Resultsmentioning
confidence: 98%
“…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].…”
Section: Introductionmentioning
confidence: 99%
“…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].…”
We conducted a thorough analysis to assess the suitability of a T-graphene-like BC2N monolayer as an electrode material for sodium-ion batteries (NIBs) and potassium-ion batteries (KIBs) using first-principles calculations. Our investigation demonstrates the chemical adsorption of Na/K atoms onto the BC2N monolayer, which exhibits metallic properties after Na/K adsorption, ensuring excellent electrode conductivity. The average open-circuit voltages for Na and K are 0.39–0.12 V and 0.87–0.14 V, respectively. Furthermore, the BC2N monolayer revealed significantly lower Na/K diffusion barriers (0.40 eV for Na and 0.22 eV for K) and higher storage capacities (1647 mAh/g for Na and 2196 mAh/g for K) compared to conventional two-dimensional anode materials. These exceptional characteristics highlight the promising potential of the T-graphene-like BC2N monolayer in advancing Na/K-ion batteries technology.
“…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.…”
Section: Resultsmentioning
confidence: 98%
“…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].…”
Section: Introductionmentioning
confidence: 99%
“…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].…”
We conducted a thorough analysis to assess the suitability of a T-graphene-like BC2N monolayer as an electrode material for sodium-ion batteries (NIBs) and potassium-ion batteries (KIBs) using first-principles calculations. Our investigation demonstrates the chemical adsorption of Na/K atoms onto the BC2N monolayer, which exhibits metallic properties after Na/K adsorption, ensuring excellent electrode conductivity. The average open-circuit voltages for Na and K are 0.39–0.12 V and 0.87–0.14 V, respectively. Furthermore, the BC2N monolayer revealed significantly lower Na/K diffusion barriers (0.40 eV for Na and 0.22 eV for K) and higher storage capacities (1647 mAh/g for Na and 2196 mAh/g for K) compared to conventional two-dimensional anode materials. These exceptional characteristics highlight the promising potential of the T-graphene-like BC2N monolayer in advancing Na/K-ion batteries technology.
“…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.…”
Section: η-Bcn As An Anode Materials For Alkali Metal Ion Batteriesmentioning
Inspired by the freshly synthesized two-dimensional biphenylene carbon network, which features a captivating combination of hexagonal, square, and octagonal rings, we explore a similar biphenylene network composed of boron, carbon,...
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