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Haeckelite phosphorus: An emerging 2D allotrope of phosphorus for potential use in LIBs/SIBs
G. Barik,
Published in Royal Society of Chemistry
2021
Volume: 23
   
Issue: 46
Pages: 26547 - 26560
Abstract
A large surface-to-volume ratio is an essential feature of 2D materials used in many potential electronic applications. This work proposed that the haeckelite-structured phosphorus can be another promising alternative to the known phosphorus allotropes by DFT calculations. This allotrope can be considered a suitable anode material that may provide outstanding performance in LIBs and SIBs. Our simulations confirm that the haeckelite-structured P, composed of alternate square and octagonal rings, is thermally and mechanically stable. The phosphorus haeckelite exhibits a semiconductor with a bandgap of 2 eV and converts to a metallic phase after Li/Na adsorption, which is profoundly the basis for ideal performance of a battery. It provides a high specific capacity and a small OCV with a minimal volume expansion during lithiation/sodiation. The haeckelite-structured P exhibits much higher Li/Na adsorption properties with a small Li/Na migration barrier, which are highly essential in the charge-discharge performance of LIBs/SIBs. Based on the details mentioned above, our study would supply supportive guidelines to advance better opportunities to design and develop flexible Li/Na-ion batteries for future energy conversion and storage applications. This journal is © the Owner Societies.
About the journal
JournalData powered by TypesetPhysical Chemistry Chemical Physics
PublisherData powered by TypesetRoyal Society of Chemistry
ISSN14639076