article · Journal of Power Sources
Computational modelling evaluates lateral heterostructures formed from black phosphorene and graphene edges as prospective anode materials for sodium-ion batteries. Three structural models with differing interface defects were analysed through first-principles calculations and ab initio molecular dynamics. Among these, the P5C6 configuration demonstrates superior energetic, dynamic, and thermal stability during sodium storage. It features a direct band gap of 0.73 eV alongside type II band alignment, supporting effective charge diffusion. Electrochemical calculations indicate a storage capacity of 590.5 mAh/g, a low operating voltage of 0.27 V, and an exceptionally small sodium migration barrier of 0.019 eV. These combined properties enable rapid charge and discharge rates, establishing P5C6 as an attractive candidate for high-performance sodium-ion battery anodes.
Sodium-ion batteries offer an abundant, cost-effective alternative to lithium-based systems, but identifying durable anode materials with rapid charging capabilities remains challenging. Demonstrating that a combined phosphorene and graphene monolayer achieves high storage capacity, stability, and fast ion transport offers a clear theoretical basis for engineering higher-performing energy storage devices.
This research could enable higher-rate, higher-capacity sodium-ion battery cells for grid storage or electric mobility. Battery manufacturers and materials developers would be the primary users. Because the findings are based entirely on first-principles calculations and molecular dynamics simulations, the technology remains at an early computational stage and requires physical synthesis, experimental validation, and full-cell testing before commercial deployment.
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Recently, a lateral heterostructure (LHS) combining black phosphorene and graphene edges was developed, addressing volume change issues and enhancing capacity retention. However, unresolved geometric concerns require further investigation, particularly regarding its suitability as a sodium-ion battery (SIB) anode. We present three LHSs models, labeled (LHS PC)1, (LHS PC)2, and P5C6, all featuring edge contact symmetry (armchair direction) but with different interface defects. Through first-principles calculations, we compare their structural stability, electronic properties, and charge transfer mechanisms. P5C6 exhibits superior energetic stability and dynamic stability, with type II band alignment and a 0.73 eV direct band gap, indicating optimal charge diffusion. Electrochemical assessments reveal a low sodium migration barrier (0.019 eV), facilitating rapid charge-discharge rates, with a storage capacity of 590.5 mAh/g and intercalation at a low average voltage (0.27 V). Additionally, ab initio molecular dynamics (AIMD) confirm its thermal stability during sodium storage, underscoring P5C6's potential as a promising SIB anode material.
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DOI: 10.1016/j.jpowsour.2024.235000
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