Change search
ReferencesLink to record
Permanent link

Direct link
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
URN: urn:nbn:se:kth:diva-160060DOI: 10.1039/c4cp03890hISI: 000346236000031ScopusID: 2-s2.0-84916618801OAI: diva2:792807

QC 20150305

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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Persson, Clas
By organisation
Multiscale Materials Modelling
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Materials Engineering

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 27 hits
ReferencesLink to record
Permanent link

Direct link