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Adsorption of metal adatoms on single-layer phosphorene
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 2, 992-1000 p.Article in journal (Refereed) Published
Abstract [en]

Single- or few-layer phosphorene is a novel two-dimensional direct-bandgap nanomaterial. Based on first-principles calculations, we present a systematic study on the binding energy, geometry, magnetic moment and electronic structure of 20 different adatoms adsorbed on phosphorene. The adatoms cover a wide range of valences, including s and p valence metals, 3d transition metals, noble metals, semiconductors, hydrogen and oxygen. We find that adsorbed adatoms produce a rich diversity of structural, electronic and magnetic properties. Our work demonstrates that phosphorene forms strong bonds with all studied adatoms while still preserving its structural integrity. The adsorption energies of adatoms on phosphorene are more than twice higher than on graphene, while the largest distortions of phosphorene are only similar to 0.1-0.2 angstrom. The charge carrier type in phosphorene can be widely tuned by adatom adsorption. The unique combination of high reactivity with good structural stability is very promising for potential applications of phosphorene.

Place, publisher, year, edition, pages
2015. Vol. 17, no 2, 992-1000 p.
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-160060DOI: 10.1039/c4cp03890hISI: 000346236000031Scopus ID: 2-s2.0-84916618801OAI: oai:DiVA.org:kth-160060DiVA: diva2:792807
Note

QC 20150305

Available from: 2015-03-05 Created: 2015-02-13 Last updated: 2017-12-04Bibliographically approved

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Persson, Clas

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