Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes

Sibel Özcan

doi:10.32571/ijct.1661831

Research Article

Year 2025, Volume: 9 Issue: 1, 134 - 139, 24.06.2025

Sibel Özcan

https://doi.org/10.32571/ijct.1661831

Abstract

References

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43. Kresse, G.; Joubert, D. Phys Rev B 1999, 59, 1758–1775. 44. Blöchl, P.E. Phys Rev B 1994, 50, 17953–17979.
45. Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett., 1996, 77, 3865–3868.
46. Perdew, J.P.; Zunger, A. Phys. Rev. B: Condens. Matter Mater. Phys., 1981, 23, 5048-5079.
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48.Page, Y.L.; Saxe, P. Phys. Rev. B: Condens. Matter Mater. Phys., 2002, 65, 104104.
49. Li, N.; Zeng, Z.; Zhang, Y.; Chen, X.; Kong, Z.; Arramel, Li Y.; Zhang, P.; Nguyen, B.S. ACS Omega 2021, 6, 23676−23682.
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51. Thoma, S.; Ajith, K.M.; Lee, S.; Valsakumar, M.C. RSC Adv. 2018, 8, 27283-27292.
52. Wei, X.; Fragneaud, B.; Marianetti, C.A.; Kysar, J.W. Phys. Rev. B: Condens. Matter Mater. Phys., 2009, 80, 205407.
53. Andrew, R.C.; Mapasha, R.E.; Ukpong, A.M.; Chetty, N. Phys. Rev. B: Condens. Matter Mater. Phys., 2012, 85, 125428.
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56. Geng, J.; Rucheng, W.; Haoyun, B.; Iat-Neng, C.; Kar, W.N.; Weng, F.I.; Hui, P. International journal of hydrogen energy 2024, 7, 18725-18737.

Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes

Year 2025, Volume: 9 Issue: 1, 134 - 139, 24.06.2025

Sibel Özcan

https://doi.org/10.32571/ijct.1661831

Abstract

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.

Keywords

Janus MXenes , surface functionalization , density functional theory

Thanks

TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) is acknowledged for providing computational time and facilities.

References

1. Xiao, B.; Li, Y.C.; Yu, X.F.; Cheng, J.B. Sens. Actuat. B-Chem. 2016, 235, 103.
2. Chen, J.; Chen, K.; Tong D.; Huang, Y.; Zhang, J.; Xue, J. Chem. Commun. 2015, 51, 314.
3. Lukatskaya, M.R.; Mashtalir, O.; Ren, C.E.; Dall'Agnese, Y.; Rozier, P.; Taberna, P.L. Science 2013, 341, 1502.
4. Reunchan, P.; Jhi, S.H. Appl. Phys. Lett. 2011, 98, 093103.
5. Tang, Q.; Zhou, Z.; Shen, P.W. J. Am. Chem. Soc. 2012, 134, 16909.
6. Anasori, B.; Lukatskaya, M.R.; Gogotsi, Y. Nat. Rev. Mater. 2017, 2, 16098.
7. Hu, Q.K.; Wang, H.Y.; Wu, Q.H.; Ye, X.T.; Zhou, A.G.; Sun, D.D. Int. J. Hydrogen Energy 2014, 39, 10606
8. Hu, Q.K.; Sun, D.D.; Wu, Q.H.; Wang, H.Y.; Wang, L. B.; Liu, B.Z. J. Phys. Chem. A 2013, 117, 14253-14260.
9. Ling, C.; Shi, L.; Ouyang, Y.; Chen, Q.; Wang, J. Adv. Sci. 2016, 3, 1600180.
10. Guo, Z.; Miao, N.; Zhou, J.; Sa, B.; Sun, Z. J. Mater. Chem. C 2017, 5, 978.
11. Yang, J.; Luo, X.; Zhang, S.; Chen, L. Phys. Chem. Chem. Phys. 2016, 18, 12914.
12. Yang, J.; Zhou, X.; Luo X.; Zhang, S. Chen L. Appl. Phys. Lett. 2016, 109, 203109.
13. Yang, J.; Luo, X.; Zhou, X.; Zhang, S.; Liu, J.; Xie, Y. Comput. Mater. Sci. 2017, 139, 313-319.
14. Zhang, L.; Qu, X; Lu., S.; et al. Int J Hydrogen Energy 2022, 47, 4211e21.
15. Hu, T.; Li, Z.; Hu, M.; Wang, J.; Hu, Q.; Li Q.; Wang, X. J. Phys. Chem. C 2017, 121, 19254–19261.
16. Li, L. Comput. Mater. Sci. 2016, 124, 8–14.
17. Anasori, B.; Lukatskaya, M.R.; Gogotsi, Y. Nat Rev Mater 2017, 2, 16098.
18. Alhabeb, M.; Maleski, K.; Anasori, B.; et al. Chem Mater. 2017, 29, 7633e44.
19. Hu, M.; Hu, T.; Li, Z., et al. ACS Nano 2018, 12, 3578e86.
20. Kamysbayev, V.; Filatov, AS.; Hu, H.; Rui, X.; Lagunas, F.; Wang, D.; Klie, R.F.; Talapin, D.V. Science, 2020, 369, 979–983.
21. Weng, H.; Ranjbar, A.; Liang, Y.; Song, Z.; Khazaei, M.; Yunoki, S.; Arai, M.; Kawazoe, Y.; Fang, Z.; Dai, X. Phys. Rev. B: Condens. Matter Mater. Phys., 2015, 92, 075436.
22. Fashandi, H.; Ivady, V.; Eklund, P.; Spetz, A.L.; Katsnelson, M.I.; Abrikosov, I.A. Phys. Rev. B: Condens. Matter Mater. Phys., 2015, 92, 155142.
23. Bai, Y.; Zhou, K.; Srikanth, N.; Pang, J.H.; He, X.; Wang, R. RSC Adv., 2016, 6, 35731–35739.
24. Khazaei, M.; Ranjbar, A.; Arai, M.; Sasaki, T.; Yunoki, S. J. Mater. Chem. C, 2017, 5, 2488–2503. 25. Zha, XH.; Zhou, J.; Zhou, Y.; Huang, Q.; He, J.; Francisco, J.S.; Luo, K.; Du, S. Nanoscale, 2016, 8, 6110-6117.
26. Eames, C.; Islam, M.S. J. Am. Chem. Soc., 2014, 136, 16270–16276.
27. Zhang, J.; Jia, S.; Kholmanov, I.; Dong, L.; Er, D.; Chen, W.; Guo, H.; Jin, Z.; Shenoy, V.B.; Shi, L. ACS Nano, 2017, 11, 8192–8198.
28. Bölen, E. Boron 2024, 9(3), 129 – 134.
29. Zhu, J.; Chroneos, A.; Eppinger, J.; Schwingenschlögl, U. Appl. Mater. Today, 2016, 5, 19-24.
30. Li, Y.M.; Guo, Y.L.; Jiao, Z.-Y. Curr. Appl. Phys., 2020, 20, 310–319.
31. Anasori, B.; Xie, Y.; Beidaghi, M. ACS Nano 2015, 9, 9507.
32. Hong, W.; Wyatt, B.C.; Nemani, S.K.; Anasori, B. MRS Bull 2020, 45, 850.
33. Wang, H.; Jing, Z.; Liu, H., et al. Nanoscale 2020, 12, 24510.
34. Özcan, S.; Biel, B. Chem. Chem. Phys. 2023, 25 (3), 1881–1888.
35. Lu, A.Y.; Zhu, H.; Xiao, J.; Chuu, C.P.; Han, Y.; Chiu, M.H.; Cheng, C.C.; Yang, C.W.; Wei, K.H.; Yang, Y.; et al. Nat. Nanotechnol. 2017, 12, 744–749.
36. Wang, Y.; Wei, W.; Huang, B.; Dai, Y. Phys. Chem. Chem. Phys. 2019, 21 (1), 70–76.
37. He, J.; Lyu, P.; Sun, L.Z.; Garcia, A.M.; Nachtigall, P. J. Mater. Chem. C 2016, 4, 6500–6509.
38. Liu, M.-Z.; Li, X.-H.; Cui, X.-H.; Zhang, R.-Z.; Cui, H.-L. Vacuum 2023, 215, 112373.
39. Kresse, G.; Hafner, J. Phys Rev B, 1993, 47, 558–561.
40. Kresse, G.; Hafner, J. Phys Rev B, 1994, 49, 14251–14269.
41. Kresse, G.; Furthmüller, J. Comput Mater Sci 1996, 6, 15–50.
42. Kresse, G.; Furthmüller, J. Phys Rev B 1996, 54, 11169–11186.
43. Kresse, G.; Joubert, D. Phys Rev B 1999, 59, 1758–1775. 44. Blöchl, P.E. Phys Rev B 1994, 50, 17953–17979.
45. Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett., 1996, 77, 3865–3868.
46. Perdew, J.P.; Zunger, A. Phys. Rev. B: Condens. Matter Mater. Phys., 1981, 23, 5048-5079.
47. Monkhorst, H.; Pack, J. Phys. Rev. B: Solid State, 1976, 13, 5188-5192.
48.Page, Y.L.; Saxe, P. Phys. Rev. B: Condens. Matter Mater. Phys., 2002, 65, 104104.
49. Li, N.; Zeng, Z.; Zhang, Y.; Chen, X.; Kong, Z.; Arramel, Li Y.; Zhang, P.; Nguyen, B.S. ACS Omega 2021, 6, 23676−23682.
50. Born, M. Proc. Cambridge Philos. Soc. 1940, 36, 160–172.
51. Thoma, S.; Ajith, K.M.; Lee, S.; Valsakumar, M.C. RSC Adv. 2018, 8, 27283-27292.
52. Wei, X.; Fragneaud, B.; Marianetti, C.A.; Kysar, J.W. Phys. Rev. B: Condens. Matter Mater. Phys., 2009, 80, 205407.
53. Andrew, R.C.; Mapasha, R.E.; Ukpong, A.M.; Chetty, N. Phys. Rev. B: Condens. Matter Mater. Phys., 2012, 85, 125428.
54. Çakır, D.; Peeters, F.M.; Sevik, C. Appl. Phys. Lett., 2014, 104, 203110.
55. John, R.; Merlin, B. Theory Appl., 2016, 5, 43–55.
56. Geng, J.; Rucheng, W.; Haoyun, B.; Iat-Neng, C.; Kar, W.N.; Weng, F.I.; Hui, P. International journal of hydrogen energy 2024, 7, 18725-18737.

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Details

Primary Language	English
Subjects	Classical Physics (Other)
Journal Section	Research Articles
Authors	Sibel Özcan 0000-0001-8746-8412
Early Pub Date	June 24, 2025
Publication Date	June 24, 2025
Submission Date	March 20, 2025
Acceptance Date	June 12, 2025
Published in Issue	Year 2025 Volume: 9 Issue: 1

Cite

APA	Özcan, S. (2025). Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes. International Journal of Chemistry and Technology, 9(1), 134-139. https://doi.org/10.32571/ijct.1661831
AMA	Özcan S. Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes. Int. J. Chem. Technol. June 2025;9(1):134-139. doi:10.32571/ijct.1661831
Chicago	Özcan, Sibel. “Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes”. International Journal of Chemistry and Technology 9, no. 1 (June 2025): 134-39. https://doi.org/10.32571/ijct.1661831.
EndNote	Özcan S (June 1, 2025) Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes. International Journal of Chemistry and Technology 9 1 134–139.
IEEE	S. Özcan, “Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes”, Int. J. Chem. Technol., vol. 9, no. 1, pp. 134–139, 2025, doi: 10.32571/ijct.1661831.
ISNAD	Özcan, Sibel. “Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes”. International Journal of Chemistry and Technology 9/1 (June2025), 134-139. https://doi.org/10.32571/ijct.1661831.
JAMA	Özcan S. Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes. Int. J. Chem. Technol. 2025;9:134–139.
MLA	Özcan, Sibel. “Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes”. International Journal of Chemistry and Technology, vol. 9, no. 1, 2025, pp. 134-9, doi:10.32571/ijct.1661831.
Vancouver	Özcan S. Structural and Electronic Properties of Double Transition Metal Mo2MC2X (M = Mn, W; X = O2, S2, OS) MXenes. Int. J. Chem. Technol. 2025;9(1):134-9.

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