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

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

References

1. 1. Xiao, B.; Li, Y.C.; Yu, X.F.; Cheng, J.B. Sens. Actuat. B-Chem. 2016, 235, 103.
2. 2. Chen, J.; Chen, K.; Tong D.; Huang, Y.; Zhang, J.; Xue, J. Chem. Commun. 2015, 51, 314.
3. 3. Lukatskaya, M.R.; Mashtalir, O.; Ren, C.E.; Dall'Agnese, Y.; Rozier, P.; Taberna, P.L. Science 2013, 341, 1502.
4. 4. Reunchan, P.; Jhi, S.H. Appl. Phys. Lett. 2011, 98, 093103.
5. 5. Tang, Q.; Zhou, Z.; Shen, P.W. J. Am. Chem. Soc. 2012, 134, 16909.
6. 6. Anasori, B.; Lukatskaya, M.R.; Gogotsi, Y. Nat. Rev. Mater. 2017, 2, 16098.
7. 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. 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. 9. Ling, C.; Shi, L.; Ouyang, Y.; Chen, Q.; Wang, J. Adv. Sci. 2016, 3, 1600180.
10. 10. Guo, Z.; Miao, N.; Zhou, J.; Sa, B.; Sun, Z. J. Mater. Chem. C 2017, 5, 978.
11. 11. Yang, J.; Luo, X.; Zhang, S.; Chen, L. Phys. Chem. Chem. Phys. 2016, 18, 12914.
12. 12. Yang, J.; Zhou, X.; Luo X.; Zhang, S. Chen L. Appl. Phys. Lett. 2016, 109, 203109.
13. 13. Yang, J.; Luo, X.; Zhou, X.; Zhang, S.; Liu, J.; Xie, Y. Comput. Mater. Sci. 2017, 139, 313-319.
14. 14. Zhang, L.; Qu, X; Lu., S.; et al. Int J Hydrogen Energy 2022, 47, 4211e21.
15. 15. Hu, T.; Li, Z.; Hu, M.; Wang, J.; Hu, Q.; Li Q.; Wang, X. J. Phys. Chem. C 2017, 121, 19254–19261.
16. 16. Li, L. Comput. Mater. Sci. 2016, 124, 8–14.
17. 17. Anasori, B.; Lukatskaya, M.R.; Gogotsi, Y. Nat Rev Mater 2017, 2, 16098.
18. 18. Alhabeb, M.; Maleski, K.; Anasori, B.; et al. Chem Mater. 2017, 29, 7633e44.
19. 19. Hu, M.; Hu, T.; Li, Z., et al. ACS Nano 2018, 12, 3578e86.
20. 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. 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. 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. 23. Bai, Y.; Zhou, K.; Srikanth, N.; Pang, J.H.; He, X.; Wang, R. RSC Adv., 2016, 6, 35731–35739.
24. 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.
25. 26. Eames, C.; Islam, M.S. J. Am. Chem. Soc., 2014, 136, 16270–16276.
26. 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.
27. 28. Bölen, E. Boron 2024, 9(3), 129 – 134.
28. 29. Zhu, J.; Chroneos, A.; Eppinger, J.; Schwingenschlögl, U. Appl. Mater. Today, 2016, 5, 19-24.
29. 30. Li, Y.M.; Guo, Y.L.; Jiao, Z.-Y. Curr. Appl. Phys., 2020, 20, 310–319.
30. 31. Anasori, B.; Xie, Y.; Beidaghi, M. ACS Nano 2015, 9, 9507.
31. 32. Hong, W.; Wyatt, B.C.; Nemani, S.K.; Anasori, B. MRS Bull 2020, 45, 850.
32. 33. Wang, H.; Jing, Z.; Liu, H., et al. Nanoscale 2020, 12, 24510.
33. 34. Özcan, S.; Biel, B. Chem. Chem. Phys. 2023, 25 (3), 1881–1888.
34. 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.
35. 36. Wang, Y.; Wei, W.; Huang, B.; Dai, Y. Phys. Chem. Chem. Phys. 2019, 21 (1), 70–76.
36. 37. He, J.; Lyu, P.; Sun, L.Z.; Garcia, A.M.; Nachtigall, P. J. Mater. Chem. C 2016, 4, 6500–6509.
37. 38. Liu, M.-Z.; Li, X.-H.; Cui, X.-H.; Zhang, R.-Z.; Cui, H.-L. Vacuum 2023, 215, 112373.
38. 39. Kresse, G.; Hafner, J. Phys Rev B, 1993, 47, 558–561.
39. 40. Kresse, G.; Hafner, J. Phys Rev B, 1994, 49, 14251–14269.
40. 41. Kresse, G.; Furthmüller, J. Comput Mater Sci 1996, 6, 15–50.
41. 42. Kresse, G.; Furthmüller, J. Phys Rev B 1996, 54, 11169–11186.
42. 43. Kresse, G.; Joubert, D. Phys Rev B 1999, 59, 1758–1775. 44. Blöchl, P.E. Phys Rev B 1994, 50, 17953–17979.
43. 45. Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett., 1996, 77, 3865–3868.
44. 46. Perdew, J.P.; Zunger, A. Phys. Rev. B: Condens. Matter Mater. Phys., 1981, 23, 5048-5079.
45. 47. Monkhorst, H.; Pack, J. Phys. Rev. B: Solid State, 1976, 13, 5188-5192.
46. 48.Page, Y.L.; Saxe, P. Phys. Rev. B: Condens. Matter Mater. Phys., 2002, 65, 104104.
47. 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.
48. 50. Born, M. Proc. Cambridge Philos. Soc. 1940, 36, 160–172.
49. 51. Thoma, S.; Ajith, K.M.; Lee, S.; Valsakumar, M.C. RSC Adv. 2018, 8, 27283-27292.
50. 52. Wei, X.; Fragneaud, B.; Marianetti, C.A.; Kysar, J.W. Phys. Rev. B: Condens. Matter Mater. Phys., 2009, 80, 205407.
51. 53. Andrew, R.C.; Mapasha, R.E.; Ukpong, A.M.; Chetty, N. Phys. Rev. B: Condens. Matter Mater. Phys., 2012, 85, 125428.
52. 54. Çakır, D.; Peeters, F.M.; Sevik, C. Appl. Phys. Lett., 2014, 104, 203110.
53. 55. John, R.; Merlin, B. Theory Appl., 2016, 5, 43–55.
54. 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.