Nitrogen induced phosphorene formation on the boron phosphide (111) surface: a density functional theory study. Issue 110 (15th November 2016)

• Record Type: Journal Article
• Authors: Guerrero-Sánchez, J.; Lopez-Fuentes, M.; Sánchez-Ochoa, F.; Takeuchi, Noboru; H. Cocoletzi, Gregorio
• Is Part Of: RSC advances. Volume 6:Issue 110(2016)
• Page Start: 108621
• Page End: 108626
• Publication Date: 2016-11-15
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra23369d
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Nitrogen induced phosphorene formation on top of the BP (111) surface is investigated using periodic density functional theory (DFT) calculations. Abstract : Nitrogen induced phosphorene formation on top of the BP (111) surface is investigated using periodic density functional theory (DFT) calculations. We have considered adsorption/incorporation of different amounts of N, from 1/4 to 1 monolayer. Results demonstrate that the incorporation of a full N monolayer into the second P monolayer drives the formation of a P atomic wire at the surface. Adsorption of two monolayers on top of the phosphorus atomic wire results in the formation of a phosphorene atomic structure. Surface formation energy calculations indicate that for most of the allowed chemical potential range, the structure with the P zigzag atomic wire array is stable. However, for phosphorus rich conditions, the formation of a phosphorene configuration is also possible with almost the same formation energy. The phosphorene structure is bonded by van der Waals forces to the P atomic wire resembling the bilayer–bilayer distance in black phosphorus. From these results, it is clear that the N incorporation plays a key role in the stability and formation of phosphorene.