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Ding, Feng
IBS - Center for Multidimensional Carbon Materials (CMCM)
Research Interests
  • Theoretical methods development for materials studies.
  • The formation mechanism of various carbon materials, from fullerene to carbon nanotube and graphene.
  • Kinetics and thermodynamics of materials growth and etching.
  • The structure, properties and fundamentals of nanomaterials.
  • The experimental synthesis of carbon nanotubes.

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Self-passivation leads to semiconducting edges of black phosphorene

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Title
Self-passivation leads to semiconducting edges of black phosphorene
Author
Ding, Li PingDing, Feng
Issue Date
2021-02
Publisher
ROYAL SOC CHEMISTRY
Citation
NANOSCALE HORIZONS, v.6, no.2, pp.148 - 155
Abstract
The edges of black phosphorene (BP) have been extensively explored. The previous experimental observations that all the BP edges are semiconducting implies that the as-cut edges of BP tend to be reconstructed. Here we present a global structural search of three typical BP edges, namely armchair, zigzag and zigzag-1 edges. It is found that all the three pristine edges are metastable, and all of them can be quickly self-passivated by (i) forming P=P double bonds (one r and one p bond), (ii) reconstructing new polygonal rings will all P atoms bonded with three sp3 bonds or (iii) forming a special P(2)-P(4) configuration with a two-coordinated P atom accommodating two lone pair electrons and one four-coordinated P atom without lone pair electrons. Highly different from the pristine edges, all these highly stable reconstructed edges are semiconducting. This study showed that the reconstruction of the edges of a 2D material, just like the surfaces of a 3D crystal, must be considered for both fundamental studies and practical applications. Besides BP, this study also sheds light on the structures and properties of the edges of many other 2D materials.
URI
https://scholarworks.unist.ac.kr/handle/201301/52753
URL
https://pubs.rsc.org/en/content/articlelanding/2021/NH/D0NH00506A#!divAbstract
DOI
10.1039/d0nh00506a
ISSN
2055-6756
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