Atomistic Origin of Phase Stability in Oxygen-Functionalized MXene: A Comparative Study
2
Publication type: Journal Article
Publication date: 2017-08-17
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
Oxygen-functionalized MXene, M2CO2 (M = group III–V metals), are emergent formidable two-dimensional (2D) materials with a tantalizing possibility for device applications. Using first-principles calculations, we perform an intensive study on the stability of fully O-functionalized (M2CO2) MXenes. Depending on the position of O atoms, the M2CO2 can exist in two different structural phases. On one side of MXene, the O atom occupies a site which is exactly on the top of the metal atom from the opposite side. On the other side, the O atom can occupy either the site on the top of the metal atom of the opposite side (BB′ phase) or on the top of the C atom (CB phase). We find that for M = Sc and Y the CB phase is stable, whereas for M = Ti, Zr, Hf, V, Nb, and Ta the stable phase is BB′. The electron localization function, the atom-projected density of states, the charge transfer, and the Bader charge analyses provide a rational explanation for the relative stability of these two phases and justify the ground sta...
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Total citations:
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(18%)
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GOST
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Mishra A. et al. Atomistic Origin of Phase Stability in Oxygen-Functionalized MXene: A Comparative Study // Journal of Physical Chemistry C. 2017. Vol. 121. No. 34. pp. 18947-18953.
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Mishra A., Srivastava P., Mizuseki H., Lee K., Singh A. K. Atomistic Origin of Phase Stability in Oxygen-Functionalized MXene: A Comparative Study // Journal of Physical Chemistry C. 2017. Vol. 121. No. 34. pp. 18947-18953.
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RIS
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TY - JOUR
DO - 10.1021/acs.jpcc.7b06162
UR - https://doi.org/10.1021/acs.jpcc.7b06162
TI - Atomistic Origin of Phase Stability in Oxygen-Functionalized MXene: A Comparative Study
T2 - Journal of Physical Chemistry C
AU - Mishra, Avanish
AU - Srivastava, Pooja
AU - Mizuseki, Hiroshi
AU - Lee, Kwang-Ryeol
AU - Singh, Abhishek K
PY - 2017
DA - 2017/08/17
PB - American Chemical Society (ACS)
SP - 18947-18953
IS - 34
VL - 121
SN - 1932-7447
SN - 1932-7455
ER -
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BibTex (up to 50 authors)
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@article{2017_Mishra,
author = {Avanish Mishra and Pooja Srivastava and Hiroshi Mizuseki and Kwang-Ryeol Lee and Abhishek K Singh},
title = {Atomistic Origin of Phase Stability in Oxygen-Functionalized MXene: A Comparative Study},
journal = {Journal of Physical Chemistry C},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021/acs.jpcc.7b06162},
number = {34},
pages = {18947--18953},
doi = {10.1021/acs.jpcc.7b06162}
}
Cite this
MLA
Copy
Mishra, Avanish, et al. “Atomistic Origin of Phase Stability in Oxygen-Functionalized MXene: A Comparative Study.” Journal of Physical Chemistry C, vol. 121, no. 34, Aug. 2017, pp. 18947-18953. https://doi.org/10.1021/acs.jpcc.7b06162.
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