Houda Khattab , Hamza Bekkali , Abdelilah Benyoussef , Abdallah El Kenz , Hamid Ez-Zahraouy , Amine El Moutaouakil , Omar Mounkachi
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引用次数: 0
Abstract
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.
期刊介绍:
The Journal of Power Sources is a publication catering to researchers and technologists interested in various aspects of the science, technology, and applications of electrochemical power sources. It covers original research and reviews on primary and secondary batteries, fuel cells, supercapacitors, and photo-electrochemical cells.
Topics considered include the research, development and applications of nanomaterials and novel componentry for these devices. Examples of applications of these electrochemical power sources include:
• Portable electronics
• Electric and Hybrid Electric Vehicles
• Uninterruptible Power Supply (UPS) systems
• Storage of renewable energy
• Satellites and deep space probes
• Boats and ships, drones and aircrafts
• Wearable energy storage systems