Two-dimensional C₃N/blue phosphorene vdW heterostructure for Li, Na and K-ion batteries

Abstract

We investigate a van der Waals heterostructure constructed using BP and C3N and investigate its use as an anode for lithium-, sodium- and potassium-ion batteries.

A BC2N/blue phosphorene heterostructure as an anode material for high-performance sodium-ion batteries: first principles insights

“…However, the adsorption characteristic of Na atom on the outer-surface of Blu-Pn has decreased from À1.52 eV for pristine Blu-Pn to À1. 65 with the V Pn -site having the strongest binding energy, which is similar to the case of Na adsorbed over pristine Blu-Pn sheet. Finally, the BC 2 N/Na/Blu-Pn configuration with a binding energy of DE B = À2.03 eV is found to be energetically more stable than the BC 2 N/Blu-Pn/Na and Na/BC 2 N/Blu-Pn configurations by a difference of À0.38 eV (À1.65 eV) and À0.78 eV (À1.25 eV), respectively.…”

“…A similar tendency has been revealed, for example, in the diffusion of Li in BlueP/G and VS 2 /BlueP systems, 55,62 and the migration of Na in the C 3 N/BP vdW heterostructure. 65 As presented in Fig. 5(c), the diffusion of Na on the outer-surface of BC 2 N is investigated by dividing the whole pathway into three nonequivalent segments, namely, H CN -H BCN , H BCN -H CB , and H CB -H CN , linking the abovementioned possible adsorption sites.…”

“…55 Among them, forming vdW-HSs by integrating various 2-D materials has become an interesting idea as it breaks the limitations of the restricted properties of isolated materials. [56][57][58] Similar to Black-Pn, [59][60][61] Blu-Pn has also been combined with 2-D nanomaterials like MS 2 (M = Ta, Nb, Mo or V), 56,62,63 graphene, 55 C 3 N, 64,65 and h-BN 50 to form vdW-HSs. The latter has been shown to serve as promising NEMs in LIB and NIB devices by harnessing graphene and C 3 N, their good mechanical strength, chemical stability, and excellent electroconductivity as well as the surface ionicity of C 3 B and h-BN which enhances Li/Na adsorption.…”

Investigation of cathode properties of two-dimensional NbS2Cl2 for Li and Na-ion batteries using density functional theory

“…The structural distortion of the cathode material induces significant deterioration, manifesting as increased capacity decay and compromised cycling longevity. Elastic constants are crucial in assessing the material's mechanical stability [40]. The evaluated diagonal component within the elastic constants C 11 and C 22 manifests as 72 and 100 GPa, respectively, thereby corroborating the inherent stability of the system.…”

Bilayer and Trilayer C3N/Blue-Phosphorene Heterostructures as Potential Anode Materials for Potassium-Ion Batteries

“…For example, Yang et al showed that adding a second layer of lithium ions on top of the C 4 N monolayer resulted in almost the same number of electrons being transferred from the lithium ions to the substrate, while the calculated adsorption energies were still negative. Therefore, despite the fact that some studies have considered multilayer adsorption of various metal ions on the substrates solely based on the negative adsorption energies − we took a different approach by focusing on only one-layer adsorption to ensure large charge transfers.…”