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The atomic and electronic structure of nitrogen- and boron-doped phosphorene

Title
The atomic and electronic structure of nitrogen- and boron-doped phosphorene
Author
Bukhvalov Danil
Keywords
BLACK PHOSPHORUS; GRAPHENE; CATALYSIS
Issue Date
2015-11
Publisher
ROYAL SOC CHEMISTRY
Citation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v. 17, NO 40, Page. 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.
URI
http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP05071E#!divAbstracthttp://hdl.handle.net/20.500.11754/28806
ISSN
1463-9076; 1463-9084
DOI
10.1039/c5cp05071e
Appears in Collections:
COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > CHEMISTRY(화학과) > Articles
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