Please use this identifier to cite or link to this item:
http://elar.urfu.ru/handle/10995/102348
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. |
URI: | http://elar.urfu.ru/handle/10995/102348 |
Access: | info:eu-repo/semantics/openAccess |
SCOPUS ID: | 84943598983 |
WOS ID: | 000362679300079 |
PURE ID: | ef0357ae-57bc-446e-8993-02b9df1768db 290251 |
ISSN: | 14639076 |
DOI: | 10.1039/c5cp05071e |
Appears in Collections: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
2-s2.0-84943598983.pdf | 1,91 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.