Computational study of mechanical stability and phonon properties of MXenes Mo2ScC2T2(T = O and F): 2D materials
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Date
2021
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
American Institute of Physics
Access Rights
info:eu-repo/semantics/closedAccess
Abstract
The structural, electronic, elastic, and phonon properties of pristine Mo2ScC2 and surface terminated Mo2ScC2T2 (T = O and F) were investigated by employing density functional theory calculations. Generalized gradient approximation was used to model exchange-correlation effects. The electronic band structure was calculated using both Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhof functional and found that all considered materials are metallic. Elastic constants, Young's moduli, shear moduli, in-plane stiffnesses, and Poisson's ratios were tabulated and showed that pristine Mo2ScC2 and surface terminated Mo2ScC2T2 satisfy the mechanical stability criteria. Furthermore, Mo2ScC2O2 has been found to be a significant candidate for ultrasensitive sensors due to its ultrahigh Young's modulus. The absence of the imaginary line in phonon band structures confirms the dynamic stability of Mo2ScC2, Mo2ScC2O2, and Mo2ScC2F2. Furthermore, Debye temperatures, phonon group velocities, thermodynamic properties, and Grüneisen parameters were calculated for Mo2ScC2 and Mo2ScC2O2. Finally, it is understood that Mo2ScC2 and Mo2ScC2O2 are suitable candidates for applications that require low thermal conductivity.
Description
Keywords
Computational Study of Mechanical Stability, Mo2ScC2T2(T = O and F)
Journal or Series
Journal of Applied Physics
WoS Q Value
Q2
Scopus Q Value
Q1
Volume
130
Issue
6
