2D Materials, volume 5, issue 4, pages 45004

Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study

Zhang Ning 1
Hong Yu 1
Yazdanparast Sanaz 1
Asle Zaeem Mohsen 1, 2
1
 
Department of Materials Science and Engineering, Missouri University of Science and Technology, Rolla, MO 65409, United States of America
2
 
Department of Mechanical Engineering, Colorado School of Mines, Golden, CO 40801, United States of America
Publication typeJournal Article
Publication date2018-07-13
Journal: 2D Materials
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor5.5
ISSN20531583
General Chemistry
Condensed Matter Physics
General Materials Science
Mechanical Engineering
Mechanics of Materials
Abstract
The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH, n = 1, 2, 3) are investigated by density functional theory calculations. Carbide-based MXenes possess larger lattice constants and monolayer thicknesses than nitride-based MXenes. The in-plane Young's moduli of Tin+1Nn are larger than those of Tin+1Cn, whereas in both systems they decrease with the increase of the monolayer thickness. Cohesive energy calculations indicate that MXenes with a larger monolayer thickness have a better structural stability. Adsorption energy calculations imply that Tin+1Nn have stronger preference to adhere to the terminal groups, which suggests more active surfaces for nitride-based MXenes. More importantly, nearly free electron states are observed to exist outside the surfaces of -OH functionalized carbide/nitride based MXenes, especially in Tin+1Nn(OH)2, which provide almost perfect transmission channels without nuclear scattering for electron transport. The overall electrical conductivity of nitride-based MXenes is determined to be higher than that of carbide-based MXenes. The exceptional properties of titanium nitride-based MXenes, including strong surface adsorption, high elastic constant and Young's modulus, and good metallic conductivity, make them promising materials for catalysis and energy storage applications.

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Zhang N. et al. Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study // 2D Materials. 2018. Vol. 5. No. 4. p. 45004.
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Zhang N., Hong Yu., Yazdanparast S., Asle Zaeem M. Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study // 2D Materials. 2018. Vol. 5. No. 4. p. 45004.
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RIS Copy
TY - JOUR
DO - 10.1088/2053-1583/aacfb3
UR - https://doi.org/10.1088%2F2053-1583%2Faacfb3
TI - Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study
T2 - 2D Materials
AU - Zhang, Ning
AU - Hong, Yu
AU - Yazdanparast, Sanaz
AU - Asle Zaeem, Mohsen
PY - 2018
DA - 2018/07/13 00:00:00
PB - IOP Publishing
SP - 45004
IS - 4
VL - 5
SN - 2053-1583
ER -
BibTex |
Cite this
BibTex Copy
@article{2018_Zhang
author = {Ning Zhang and Yu Hong and Sanaz Yazdanparast and Mohsen Asle Zaeem},
title = {Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study},
journal = {2D Materials},
year = {2018},
volume = {5},
publisher = {IOP Publishing},
month = {jul},
url = {https://doi.org/10.1088%2F2053-1583%2Faacfb3},
number = {4},
pages = {45004},
doi = {10.1088/2053-1583/aacfb3}
}
MLA
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Zhang, Ning, et al. “Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study.” 2D Materials, vol. 5, no. 4, Jul. 2018, p. 45004. https://doi.org/10.1088%2F2053-1583%2Faacfb3.
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