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

Abstract

Blue phosphorene (Blu-Pn) is a new phosphorene allotrope capable of hosting a substantial amount of sodium (Na) atoms. However, it has been reported to exhibit low electrical conductivity, chemical sensitivity, and structural stability, thus limiting its utility as an anode material for Na-ion batteries (NIBs). In this work, we introduce BC₂N as a protective layer for Blu-Pn. Based on van der Waals (vdW) corrected density functional theory (DFT), we conduct a comprehensive first-principles study to explore the main electrochemical properties of the BC₂N/Blu-Pn vdW heterostructure. The BC₂N/Blu-Pn system exhibits a small band-gap of 0.03 eV that fades away and indicates metallic behavior upon Na adsorption. Furthermore, the binding energy of Na incorporated into the inter-layer of the BC₂N/Blu-Pn system is lower (−2.03 eV) compared with those of free-standing BC₂N (−1.25 eV) and Blu-Pn monolayer (−1.52 eV). Therefore, the growth of Na dendrites can be avoided. Furthermore, the migration energy barrier for the BC₂N/Blu-Pn system is about 0.11 eV, indicating fast Na diffusion and excellent rate performance. Moreover, the theoretical storage capacity is 763 mA h g⁻¹. Finally, we show that the intercalation of Na in the BC₂N/Blu-Pn system has the advantage of a small average voltage of approximately 0.24 V. Besides these properties, the proposed heterostructure is based on chemical elements that are widely available and technologically established and have low atomic mass, which are all advantages for Na-ion battery applications.