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Phosphorene as an anode material for Na-ion batteries: a first-principles study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. University of Oslo, Norway.ORCID iD: 0000-0002-9050-5445
2015 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 17, no 21, 13921-13928 p.Article in journal (Refereed) Published
Abstract [en]

We systematically investigate a novel two-dimensional nanomaterial, phosphorene, as an anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on monolayer phosphorene. We examine the main trends in the electronic structure and mechanical properties as a function of Na concentration. We find a favorable Na-phosphorene interaction with a high theoretical Na storage capacity. We find that Na-phosphorene undergoes semiconductor-metal transition at high Na concentration. Our results show that Na diffusion on phosphorene is fast and anisotropic with an energy barrier of only 0.04 eV. Owing to its high capacity, good stability, excellent electrical conductivity and high Na mobility, monolayer phosphorene is a very promising anode material for Na-ion batteries. The calculated performance in terms of specific capacity and diffusion barriers is compared to other layered 2D electrode materials, such as graphene, MoS2, and polysilane.

Place, publisher, year, edition, pages
2015. Vol. 17, no 21, 13921-13928 p.
Keyword [en]
Layer Black Phosphorus, Field-Effect Transistors, Enhanced Li Adsorption, Sodium-Ion, High-Capacity, Promising Anode, Electronic-Properties, Negative Electrodes, Silicon Nanosheets, 1st Principles
National Category
Chemical Sciences Physical Sciences
URN: urn:nbn:se:kth:diva-169307DOI: 10.1039/c5cp01502bISI: 000354946200017PubMedID: 25947542ScopusID: 2-s2.0-84930192902OAI: diva2:821463

QC 20150615

Available from: 2015-06-15 Created: 2015-06-12 Last updated: 2015-06-15Bibliographically approved

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