Open Access
Physica Status Solidi (B): Basic Research, volume 252, issue 8, pages 1725-1730
Line and rotational defects in boron-nitrene: Structure, energetics, and dependence on mechanical strain from first-principles calculations
Publication type: Journal Article
Publication date: 2015-03-16
Quartile SCImago
Q3
Quartile WOS
Q4
Impact factor: 1.6
ISSN: 03701972, 15213951
Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Abstract
A new class of point defects was recently discovered in sheets of non-stoichiometric transition metal dichalcogenides, two-dimensional (2D) materials with a trigonal prismatic lattice. Using ab initio calculations, we study the morphology and energetics of such defects, which involve 60° rotations of covalent bonds, in another 2D material with the same symmetry—hexagonal BN monolayer. We further investigate transformations of isolated vacancies into rotational defects and vacancy lines and demonstrate that agglomeration of vacancies is energetically favorable, but lines are preferable over rotational defects in the case of B-vacancies, while these defects have similar energies in N-deficient sheets. Finally, we study effects of mechanical strain on defect energetics. Our results provide microscopic insights into the thermodynamics of defects and point towards new routes to the engineering of the properties of boron-nitrene by introduction of defects and strain.
Citations by journals
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1
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ACS applied materials & interfaces
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ACS applied materials & interfaces
1 publication, 14.29%
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Nanoscale
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1 publication, 14.29%
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Physical Review Applied
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1 publication, 14.29%
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Journal of Physics Condensed Matter
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Computational Materials Science
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1 publication, 14.29%
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Citations by publishers
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1
2
3
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Elsevier
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Elsevier
3 publications, 42.86%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
1 publication, 14.29%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 14.29%
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American Physical Society (APS)
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American Physical Society (APS)
1 publication, 14.29%
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IOP Publishing
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IOP Publishing
1 publication, 14.29%
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1
2
3
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Kvashnin D. et al. Line and rotational defects in boron-nitrene: Structure, energetics, and dependence on mechanical strain from first-principles calculations // Physica Status Solidi (B): Basic Research. 2015. Vol. 252. No. 8. pp. 1725-1730.
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Kvashnin D., Sorokin P. B., Shtansky D. V., Golberg D., Krasheninnikov A. V. Line and rotational defects in boron-nitrene: Structure, energetics, and dependence on mechanical strain from first-principles calculations // Physica Status Solidi (B): Basic Research. 2015. Vol. 252. No. 8. pp. 1725-1730.
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TY - JOUR
DO - 10.1002/pssb.201451699
UR - https://doi.org/10.1002%2Fpssb.201451699
TI - Line and rotational defects in boron-nitrene: Structure, energetics, and dependence on mechanical strain from first-principles calculations
T2 - Physica Status Solidi (B): Basic Research
AU - Kvashnin, Dmitry
AU - Sorokin, Pavel B.
AU - Shtansky, Dmitry V.
AU - Golberg, Dmitri
AU - Krasheninnikov, Arkady V.
PY - 2015
DA - 2015/03/16 00:00:00
PB - Wiley
SP - 1725-1730
IS - 8
VL - 252
SN - 0370-1972
SN - 1521-3951
ER -
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@article{2015_Kvashnin,
author = {Dmitry Kvashnin and Pavel B. Sorokin and Dmitry V. Shtansky and Dmitri Golberg and Arkady V. Krasheninnikov},
title = {Line and rotational defects in boron-nitrene: Structure, energetics, and dependence on mechanical strain from first-principles calculations},
journal = {Physica Status Solidi (B): Basic Research},
year = {2015},
volume = {252},
publisher = {Wiley},
month = {mar},
url = {https://doi.org/10.1002%2Fpssb.201451699},
number = {8},
pages = {1725--1730},
doi = {10.1002/pssb.201451699}
}
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MLA
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Kvashnin, Dmitry, et al. “Line and rotational defects in boron-nitrene: Structure, energetics, and dependence on mechanical strain from first-principles calculations.” Physica Status Solidi (B): Basic Research, vol. 252, no. 8, Mar. 2015, pp. 1725-1730. https://doi.org/10.1002%2Fpssb.201451699.