Stability, electronic, and optical properties of two‐dimensional phosphoborane
Тип публикации: Journal Article
Дата публикации: 2020-03-16
scimago Q1
wos Q2
БС1
SJR: 0.933
CiteScore: 6.5
Impact factor: 4.8
ISSN: 01928651, 1096987X
PubMed ID:
32176381
General Chemistry
Computational Mathematics
Краткое описание
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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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/jcc.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
PB - Wiley
SP - 1456-1463
IS - 15
VL - 41
PMID - 32176381
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/jcc.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/jcc.26189.