Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Bukhvalov Danil | - |
dc.date.accessioned | 2017-03-17T05:12:52Z | - |
dc.date.available | 2017-03-17T05:12:52Z | - |
dc.date.issued | 2015-07 | - |
dc.identifier.citation | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v. 17, Page. 15209-15217 | en_US |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.issn | 1463-9084 | - |
dc.identifier.uri | http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP01901J#!divAbstract | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11754/26182 | - |
dc.description.abstract | We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen and fluorine) and divalent (oxygen) impurities. The results of our modeling suggest a decomposition of phosphorene into weakly bonded one-dimensional (1D) chains upon single- and double-side hydrogenation and fluorination. In spite of a sizable quasiparticle band gap (2.29 eV), fully hydrogenated phosphorene was found to be dynamically unstable. In contrast, complete fluorination of phosphorene gives rise to a stable structure, which is an indirect gap semiconductor with a band gap of 2.27 eV. We also show that fluorination of phosphorene from the gas phase is significantly more likely than hydrogenation due to the relatively low energy barrier for the dissociative adsorption of F-2 (0.19 eV) compared to H-2 (2.54 eV). At low concentrations, monovalent impurities tend to form regular atomic rows of phosphorene, though such patterns do not seem to be easily achievable due to high migration barriers (1.09 and 2.81 eV for H-2 and F-2, respectively). Oxidation of phosphorene is shown to be a qualitatively different process. Particularly, we observe instability of phosphorene upon oxidation, leading to the formation of disordered amorphous-like structures at high concentrations of impurities. | en_US |
dc.description.sponsorship | The authors acknowledge support from the European Union Seventh Framework Programme under Grant Agreement No. 604391 Graphene Flagship and from the Ministry of Education and Science of the Russian Federation, Project N 16.1751.2014/K. | en_US |
dc.language.iso | en | en_US |
dc.publisher | ROYAL SOC CHEMISTRY | en_US |
dc.subject | LAYER BLACK PHOSPHORUS | en_US |
dc.subject | FUNCTIONALIZATION | en_US |
dc.subject | SEMICONDUCTOR | en_US |
dc.subject | TRANSISTORS | en_US |
dc.subject | GRAPHENE | en_US |
dc.subject | MOBILITY | en_US |
dc.title | Chemical modifications and stability of phosphorene with impurities: a first principles study | en_US |
dc.type | Article | en_US |
dc.relation.volume | 17 | - |
dc.identifier.doi | 10.1039/c5cp01901j | - |
dc.relation.page | 15209-15217 | - |
dc.relation.journal | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
dc.contributor.googleauthor | Boukhvalov, D.W. | - |
dc.contributor.googleauthor | Rudenko, A.N. | - |
dc.contributor.googleauthor | Prishchenko, D.A. | - |
dc.contributor.googleauthor | Mazurenko, V.G. | - |
dc.contributor.googleauthor | Katsnelson, M.I. | - |
dc.relation.code | 2015000061 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF NATURAL SCIENCES[S] | - |
dc.sector.department | DEPARTMENT OF CHEMISTRY | - |
dc.identifier.pid | danil | - |
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