Title
Defect-induced faceted blue phosphorene nanotubes Defect-induced faceted blue phosphorene nanotubes
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
92(2015) :10 , 7 p.
ISSN
1098-0121
1550-235X
1098-0121
Article Reference
104104
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The properties of a new class of phosphorene nanotubes (PNT) are investigated by performing first-principles calculations. We demonstrate that it is advantageous to use blue phosphorene in order to make small nanotubes and propose a way to create low-energy PNTs by the inclusion of defect lines. Five different types of defect lines are investigated and incorporated in various combinations. The resulting defect-induced faceted PNTs have negligible bending stresses which leads to a reduction in the formation energy with respect to round PNTs. Our armchair faceted PNTs have similar formation energies than the recently proposed multiphase faceted PNTs, but they have a larger variety of possible structures. Our zigzag faceted PNTs have lower formation energies than round tubes and multiphase faceted nanotubes. The electronic properties of the defect-induced faceted PNTs are determined by the defect lines which control the band gap and the shape of the electronic states at the band edges. These band gaps increase with the radius of the nanotubes and converge to those of isolated defect lines.
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Full text (open access)
https://repository.uantwerpen.be/docman/irua/bb3afa/127837.pdf
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