Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at Nanoscale

Using first-principles calculations, we predict that monolayered honeycomb and rectangular two-dimensional (2D) lattice forms of NbN are metastable and naturally derivable from different orientations of its rocksalt structure. While the rectangular form is shown to retain the metallic and supercondu...

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Bibliographic Details
Published in:Nano letters 2016-01, Vol.16 (1), p.126-131
Main Authors: Anand, Shashwat, Thekkepat, Krishnamohan, Waghmare, Umesh V
Format: Article
Language:English
Subjects:
Catalysis
Electricity
Light
Metals - chemistry
Nanostructures - chemistry
Semiconductors
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Summary:Using first-principles calculations, we predict that monolayered honeycomb and rectangular two-dimensional (2D) lattice forms of NbN are metastable and naturally derivable from different orientations of its rocksalt structure. While the rectangular form is shown to retain the metallic and superconducting (SC) properties of the bulk, spectacularly contrasting properties emerge in the honeycomb form of NbN: it exhibits (a) semiconducting electronic structure suitable for valleytronics and photocatalysis of water splitting, (b) piezoelectricity with a spontaneous polarization originating from a rare sd2–sp2 type hybridization, and (c) a wide gap in its phonon spectrum making it suitable for use in hot carrier solar cells. Our work demonstrates how low coordination numbers and associated strong bonding stabilize 2D nanoforms of covalently bonded solids and introduce novel functionalities of technological importance.
ISSN:1530-6984
1530-6992
DOI:10.1021/acs.nanolett.5b03275