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Title: The atomic and electronic structure of nitrogen- and boron-doped phosphorene
Authors: Boukhvalov, D. W.
Issue Date: 2015
Publisher: Royal Society of Chemistry
Citation: Boukhvalov D. W. The atomic and electronic structure of nitrogen- and boron-doped phosphorene / D. W. Boukhvalov. — DOI 10.1039/c5cp05071e // Physical Chemistry Chemical Physics. — 2015. — Vol. 17. — Iss. 40. — P. 27210-27216.
Abstract: First principles modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward the formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further transformation into -P-N-P-N- lines across the chains of phosphorene occurs with increasing band gap and increasing nitrogen concentration, which coincides with the decreasing chemical activity of N-doped phosphorene. In contrast to the case of nitrogen, boron atoms prefer to form -B-B- pairs with the further formation of -P-P-B-B-P-P- patterns along the phosphorene chains. The low concentration of boron dopants converts the phosphorene from a semiconductor into a semimetal with the simultaneous enhancement of its chemical activity. Co-doping of phosphorene by both boron and nitrogen starts from the formation of -B-N- pairs, which provides flat bands and further transformation of these pairs into hexagonal BN lines and ribbons across the phosphorene chains. This journal is © the Owner Societies.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84943598983
PURE ID: 290251
ISSN: 14639076
DOI: 10.1039/c5cp05071e
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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