Journal of Computational Chemistry, volume 41, issue 15, pages 1456-1463
Stability, electronic, and optical properties of two‐dimensional phosphoborane
2
Department of Chemistry and Biochemistry Utah State University Logan Utah USA
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Publication type: Journal Article
Publication date: 2020-03-16
Journal:
Journal of Computational Chemistry
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor: 3
ISSN: 01928651, 1096987X
General Chemistry
Computational Mathematics
Abstract
The structure and properties of two‐dimensional phosphoborane sheets were computationally investigated using Density Functional Theory calculations. The calculated phonon spectrum and band structure point to dynamic stability and allowed characterization of the predicted two‐dimensional material as a direct‐gap semiconductor with a band gap of ~1.5 eV. The calculation of the optical properties showed that the two‐dimensional material has a relatively small absorptivity coefficient. The parameters of the mechanical properties characterize the two‐dimensional phosphoborane as a relatively soft material, similar to the monolayer of MoS2. Assessment of thermal stability by the method of molecular dynamics indicates sufficient stability of the predicted material, which makes it possible to observe it experimentally.
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1 publication, 5.56%
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1 publication, 5.56%
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ACS Omega
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1 publication, 5.56%
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1 publication, 5.56%
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Citations by publishers
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Elsevier
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7 publications, 38.89%
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American Chemical Society (ACS)
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4 publications, 22.22%
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Wiley
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Wiley
2 publications, 11.11%
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Multidisciplinary Digital Publishing Institute (MDPI)
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1 publication, 5.56%
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Cambridge University Press
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Cambridge University Press
1 publication, 5.56%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 5.56%
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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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Steglenko D. V. et al. Stability, electronic, and optical properties of two‐dimensional phosphoborane // Journal of Computational Chemistry. 2020. Vol. 41. No. 15. pp. 1456-1463.
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Steglenko D. V., Tkachenko N. V., BOLDYREV A. A., Minyaev R. M., Minkin V. I. Stability, electronic, and optical properties of two‐dimensional phosphoborane // Journal of Computational Chemistry. 2020. Vol. 41. No. 15. pp. 1456-1463.
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TY - JOUR
DO - 10.1002/jcc.26189
UR - https://doi.org/10.1002%2Fjcc.26189
TI - Stability, electronic, and optical properties of two‐dimensional phosphoborane
T2 - Journal of Computational Chemistry
AU - Steglenko, Dmitry V.
AU - Tkachenko, Nikolay V.
AU - BOLDYREV, ALEXANDER A.
AU - Minyaev, Ruslan M.
AU - Minkin, V. I.
PY - 2020
DA - 2020/03/16 00:00:00
PB - Wiley
SP - 1456-1463
IS - 15
VL - 41
SN - 0192-8651
SN - 1096-987X
ER -
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@article{2020_Steglenko,
author = {Dmitry V. Steglenko and Nikolay V. Tkachenko and ALEXANDER A. BOLDYREV and Ruslan M. Minyaev and V. I. Minkin},
title = {Stability, electronic, and optical properties of two‐dimensional phosphoborane},
journal = {Journal of Computational Chemistry},
year = {2020},
volume = {41},
publisher = {Wiley},
month = {mar},
url = {https://doi.org/10.1002%2Fjcc.26189},
number = {15},
pages = {1456--1463},
doi = {10.1002/jcc.26189}
}
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MLA
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Steglenko, Dmitry V., et al. “Stability, electronic, and optical properties of two‐dimensional phosphoborane.” Journal of Computational Chemistry, vol. 41, no. 15, Mar. 2020, pp. 1456-1463. https://doi.org/10.1002%2Fjcc.26189.