Prediction of a planar BxP monolayer with inherent metallicity and its potential as an anode material for Na and K-ion batteries: a first-principles study

Abstract

Borophene, the lightest two-dimensional material, exhibits exceptional storage capacity as an anode material for sodium-ion batteries (NIBs) and potassium-ion batteries (PIBs). However, the pronounced surface activity gives rise to strong interfacial bonding between borophene and the metal substrate it grows on. Incorporation of heterogeneous atoms capable of forming strong bonds with boron to increase borophene stability while preserving its intrinsic metallic conductivity and high theoretical capacity remains a great challenge. In this study, a particle swarm optimization (PSO) method was employed to determine several new two-dimensional monolayer boron phosphides (B_xP, x = 3–6) with rich boron components. The obtained B_xP has great potential to be used as an anode material for sodium-ion batteries/potassium-ion batteries (SIBs/PIBs), according to DFT calculations. B_xP demonstrates remarkable stability compared with borophene which ensures their feasibility of experimental synthesis. Moreover, B₅P and B₆P exhibit high electronic conductivity and ionic conductivity, with migration energy barriers of 0.20 and 0.21 eV for Na ions and 0.07 eV for K ions. Moreover, the average open circuit voltage falls within a favorable range of 0.25–0.73 V, which results in a high storage capacity of 1119–2103 mA h g⁻¹ for SIBs and 631–839 mA h g⁻¹ for PIBs. This study paves the way for exploring boron-rich 2D electrode materials for energy applications and provides valuable insights into the functionalization and stabilization of borophene.