TY  - JOUR
T1  - Structural and Electronic Properties of Double Transition Metal Mo2MC2X  (M = Mn, W; X = O2, S2, OS) MXenes
AU  - Özcan, Sibel
PY  - 2025
DA  - June
Y2  - 2025
DO  - 10.32571/ijct.1661831
JF  - International Journal of Chemistry and Technology
JO  - Int. J. Chem. Technol.
PB  - Rabia ACEMİOĞLU
WT  - DergiPark
SN  - 2602-277X
SP  - 134
EP  - 139
VL  - 9
IS  - 1
LA  - en
AB  - MXenes are gaining importance for their novel properties and interesting behaviors. In this study, based on the pseudopotential method and density functional theory, we present that the 35 feasible members of the Janus Mo2MC2X (M = Mn, W; X = O2, S2, OS) family with seven possible structural models (i) AA’, (ii) AB’, (iii) AC’, (iv) BB’, (v) BC’, (vi) CB’, (vii) CC’, are all stable. The calculation results of the structural and elastic properties (elastic constants, Poisson’s ratio, Young modulus, etc.) show that the Mo2MC2X is stronger than the other 2D monolayers such as graphene.  The Mo2WC2S2 is a valuable candidate for flexible electronics and highly sensitive resonating mass sensors due to its very high Young’s modulus. The calculated electronic band structures of considered MXenes are metallic. Our findings are anticipated to encourage the development of MXene-based devices.
KW  - Janus MXenes
KW  - surface functionalization
KW  - density functional theory
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UR  - https://doi.org/10.32571/ijct.1661831
L1  - https://dergipark.org.tr/en/download/article-file/4708519
ER  -