The structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes
Source abstract
Abstract
Janus functionalized MXenes have attracted growing interest due to their exceptional properties. In this work, the structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes are investigated using density functional theory. The results of the formation energy, phonon spectrum analysis, and elastic properties validate their structural stability. The Young’s modulus (Y), shear modulus (G), and Poisson’s ratio (υ) of Janus Hf2CXY MXenes can be modulated by the different surface functional groups. It is found that the Janus Hf2COS is a semiconductor with an indirect band gap, while other Hf2CXY MXenes exhibit metallic character. Furthermore, we also explore the effect of strain on the electronic and optical properties of Hf2COS. The results show that the semiconductor to metal transition can occur under compressive strain, and the dielectric spectrum and static dielectric constant can be altered by the tensile strain. These results demonstrate Janus Hf2CXY MXenes’ potential applications in electronic and optical nanodevices.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: MXene and MAX Phase Materials · 2D Materials and Applications · Ferroelectric and Negative Capacitance Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (52)
Show source-provided references
1. [1] A.Y. Lu, H.Y. Zhu, J. Xiao, C.P. Chuu, Y.M. Han, M.H. Chiu, C.C. Cheng, C.W. Yang, K.H. Wei, Y.M. Yang, Y. wang, D. Sokaras, D. Nordlund, P.D. Yang, D.A. Muller, M.Y. Chou, X. Zhang, L.J. Li, Nat. Nanotech. 12(8), 744 (2017); https://doi.org/10.1038/nnano.2017.10010.1038/nnano.2017.100 ↗
2. [2] J. Zhang, S. Jia, I. Kholmanov, L. Dong, D.Q. Er, W.B. Chen, H. Guo, Z.H. Jin, V.B. Shenoy, L. Shi, J. Lou, ACS Nano 11(8), 8192 (2017); https://doi.org/10.1021/acsnano.7b0318610.1021/acsnano.7b03186 ↗
3. [3] T. Hu, F.H. Jia, G.D. Zhao, J.Y. Wu, A. Stroppa, W. Ren, Phys. Rev. B 97(23), 235404 (2018); https://doi.org/10.1103/PhysRevB.97.23540410.1103/PhysRevB.97.235404 ↗
4. [4] X.C. Ma, X. Wu, H.D. Wang, Y.C. Wang, J. Mater. Chem. A 6(5), 2295 (2018); https://doi.org/10.1039/C7TA10015A10.1039/C7TA10015A ↗
5. [5] P. Jamdagni, R. Pandey, K. Tankeshwar, Nanotechnology 33(2), 025703 (2021); https://doi.org/10.1088/1361-6528/ac2d4610.1088/1361-6528/ac2d46 ↗
6. [6] J. Cui, X. Tang, X. Tan, S.C. Smith, Y. Dai, L.Z. Kou, J. Mater. Chem. A 7(3), 1099 (2019); https://doi.org/10.1039/C8TA08407F10.1039/C8TA08407F ↗
7. [7] L. Dong, J. Lou, V.B. Shenoy, ACS Nano 11(8), 8242 (2017); https://doi.org/10.1021/acsnano.7b0331310.1021/acsnano.7b03313 ↗
8. [8] H.F. Cai, Y.F. Guo, H.J. Gao, W.L. Guo, Nano Energy 56, 33 (2019); https://doi.org/10.1016/j.nanoen.2018.11.02710.1016/j.nanoen.2018.11.027 ↗
9. [9] M.J. Varjovi, M. Yagmurcukardes, F.M. Peeters, E. Durgun, Phys. Rev. B 103(19), 195438 (2021); https://doi.org/10.1103/PhysRevB.103.19543810.1103/PhysRevB.103.195438 ↗
10. [10] M. Yagmurcukardes, F.M. Peeters, Phys. Rev. B 101(15), 155205 (2020); https://doi.org/10.1103/PhysRevB.101.15520510.1103/PhysRevB.101.155205 ↗
11. [11] R. Peng, Y.D. Ma, S. Zhang, B.B. Huang, Y. Dai, J. Phys. Chem. Lett. 9(13), 3612 (2018); https://doi.org/10.1021/acs.jpclett.8b0162510.1021/acs.jpclett.8b01625 ↗
12. [12] F. Zhang, W.B. Mi, X.C. Wang, Adv. Electron. Mater. 6(1), 1900778 (2020); https://doi.org/10.1002/aelm.20190077810.1002/aelm.201900778 ↗
13. [13] M. Xiong, Z.Y. Chen, C.E. Hu, Y. Cheng, H.Y. Geng, Mater. Today Commun. 26, 101995 (2021); https://doi.org/10.1016/j.mtcomm.2020.10199510.1016/j.mtcomm.2020.101995 ↗
14. [15] A.J. Huang, W.W. Shi, Z.G. Wang, J. Phys. Chem. C 123(18), 11388 (2019); https://doi.org/10.1021/acs.jpcc.8b1245010.1021/acs.jpcc.8b12450 ↗
15. [16] Y. Guo, S. Zhou, Y.Z. Bai, J.J. Zhao, Appl. Phys. Lett. 110(16), 163102 (2017); https://doi.org/10.1063/1.498187710.1063/1.4981877 ↗
16. [17] T.V. Vu, T.P.T. Linh, H.V. Phuc, C.A. Duque, A.I. Kartamyshev, N.N. Hieu, J. Phys.: Condens. Matter 34(4), 045501 (2022); https://doi.org/10.1088/1361-648X/ac316e10.1088/1361-648X/ac316e ↗
17. [18] R. Gupta, B. Dongre, C. Bera, J. Carrete, J. Phys. Chem. C 124(32), 17476 (2020); https://doi.org/10.1021/acs.jpcc.0c0341410.1021/acs.jpcc.0c03414 ↗
18. [19] T.V. Vu, H.V. Phuc, C.V. Nguyen, A.I. Kartamyshev, N.N. Hieu, J. Phys. D: Appl. Phys. 54(47), 475306 (2021); https://doi.org/10.1088/1361-6463/ac1d7310.1088/1361-6463/ac1d73 ↗
19. [20] W. Jin, S.Y. Wu, Z.G. Wang, Physica E 103, 307 (2018); https://doi.org/10.1016/j.physe.2018.06.02410.1016/j.physe.2018.06.024 ↗
20. [21] B. Akgenc, Comp. Mater. Sci. 171, 109231 (2020). https://doi.org/10.1016/j.commatsci.2019.10923110.1016/j.commatsci.2019.109231 ↗
21. [22] S.L. Zhong, B. Xu, A. Cui, S.Y. Li, S.S. Liao, G.Q. Wang, G. Liu, B.Z. Sun, ACS Omega 5(1), 864 (2020); https://doi.org/10.1021/acsomega.9b0377910.1021/acsomega.9b03779 ↗
22. [23] W.X. Meng, X.J. Liu, H.Q. Song, Y. Xie, X.L. Shi, M. Dargusch, Z.G. Chen, Z.Y. Tang, S.Y. Lu, Nano Today 40, 101273 (2021); https://doi.org/10.1016/j.nantod.2021.10127310.1016/j.nantod.2021.101273 ↗
23. [24] H. Yu, Y.H. Wang, Y. Jing, J.M. Ma, C.F. Du, Q.Y. Yan, Small 15(25), 1901503 (2019); https://doi.org/10.1002/smll.20190150310.1002/smll.201901503 ↗
24. [25] J. Yang, W.Z. Bao, P. Jaumaux, S.T. Zhang, C.Y. Wang, G.X. Wang, Adv. Mater. Interfaces 6(8), 1802004 (2019); https://doi.org/10.1002/admi.20180200410.1002/admi.201802004 ↗
25. [26] F. Jamil, H.M. Ali, M.M. Janjua, J. Energy Storage 35, 102322 (2021); https://doi.org/10.1016/j.est.2021.10232210.1016/j.est.2021.102322 ↗
26. [27] S.K. Bhardwaj, H. Singh, M. Khatri, K.H. Kim, N. Bhardwaj, Biosens. Bioelectron. 202, 113995 (2022); https://doi.org/10.1016/j.bios.2022.11399510.1016/j.bios.2022.113995 ↗
27. [28] S. Alwarappan, N. Nesakumar, D.L. Sun, T.Y. Hu, C.Z. Li, Biosens. Bioelectron. 205, 113943 (2022); https://doi.org/10.1016/j.bios.2021.11394310.1016/j.bios.2021.113943 ↗
28. [29] R. Thenmozhi, S. Maruthasalamoorthy, R. Nirmala, R. Navamathavan, J. Electrochem. Soc. 168(11), 117507 (2021); https://doi.org/10.1149/1945-7111/ac2fc610.1149/1945-7111/ac2fc6 ↗
29. [30] K. Cheng, M.X. Wang, S.H. Wang, N.S. Liu, J.K. Xu, H. Wang, Y. Su, ACS Omega 7(11), 9267 (2022); https://doi.org/10.1021/acsomega.1c0602710.1021/acsomega.1c06027 ↗
30. [31] M.G. Ángel, C.V. Federico, I. Francesc, ACS Catal. 10(22), 13487 (2020); https://doi.org/10.1021/acscatal.0c0310610.1021/acscatal.0c03106 ↗
31. [32] N.G. Ma, Y.H. Wang, Y.Q. Zhang, B.C. Liang, J. Zhao, J. Fan, Appl. Surf. Sci. 596, 153574 (2022); https://doi.org/10.1016/j.apsusc.2022.15357410.1016/j.apsusc.2022.153574 ↗
32. [33] X.W. Yang, Z.S. Lu, C. Cheng, Y. Wang, X.L. Zhang, Z.X. Yang, W.C. Lu, J. Phys. Chem. C 124(7), 4090 (2020); https://doi.org/10.1021/acs.jpcc.9b0991210.1021/acs.jpcc.9b09912 ↗
33. [34] D.X. Kan, D.S. Wang, X.L. Zhang, R.Q. Lian, J. Xu, G. Chen, Y.J. Wei, J. Mater. Chem. A 8(6), 3097 (2020); https://doi.org/10.1039/C9TA12255A10.1039/C9TA12255A ↗
34. [35] A. Mostafaei, M. Abbasnejad, J. Alloys Compd. 857, 157982 (2021); https://doi.org/10.1016/j.jallcom.2020.15798210.1016/j.jallcom.2020.157982 ↗
35. [36] X.H. Li, L. Shan Shan, H.L. Cui, R.Z. Zhang, ACS Omega 5(35), 22248 (2020); https://doi.org/10.1021/acsomega.0c0243510.1021/acsomega.0c02435 ↗
36. [37] X.T. Jiang, A.V. Kuklin, A. Baev, Y.Q. Ge, H. Ågren, H. Zhang, P.N. Prasad, Phys. Rep. 848, 1 (2020); https://doi.org/10.1088/0034-4885/79/1/01650110.1088/0034-4885/79/1/016501 ↗
37. [38] Ü.Ö. Akkuş, E. Balcı, S. Berber, Superlattices Microstruct. 140, 106433 (2020); https://doi.org/10.1016/j.spmi.2020.10643310.1016/j.spmi.2020.106433 ↗
38. [39] L.Q. Fu, X. Liu, B.Z. Zhou, X.C. Wang, Physica E 134, 114932 (2021); https://doi.org/10.1016/j.physe.2021.11493210.1016/j.physe.2021.114932 ↗
39. [40] Y.G. Zhang, B.S. Sa, N.H. Miao, J. Zhou, Z.M. Sun, J. Mater. Chem. A 9(17), 10882 (2021); https://doi.org/10.1039/D1TA00614B10.1039/D1TA00614B ↗
40. [41] Y.Z. Wang, Y. Tao, Q.F. Zhang, R. Huang, B.L. Gao, Z. Li, G.N. Li, N. Hu, Solid State Commun. 354, 114893 (2022); https://doi.org/10.1016/j.ssc.2022.11489310.1016/j.ssc.2022.114893 ↗
41. [42] G. Kresse, J. Furthmüller, Phys. Rev. B 54(16), 11169 (1996); https://doi.org/10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
42. [43] P.E. Blöchl, Phys. Rev. B 50(24), 17953 (1994); https://doi.org/10.1103/PhysRevB.50.1795310.1103/PhysRevB.50.17953 ↗
43. [44] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77(18), 3865 (1996); https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
44. [45] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13(12), 5188 (1976); https://doi.org/10.1103/PhysRevB.13.518810.1103/PhysRevB.13.5188 ↗
45. [46] S. Grimme, J. Comput. Chem. 27(15), 1787 (2006); https://doi.org/10.1002/jcc.2049510.1002/jcc.20495 ↗
46. [47] J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118(18), 8207 (2003); https://doi.org/10.1063/1.156406010.1063/1.1564060 ↗
47. [48] A. Togo, I. Tanaka, Scr. Mater. 108, 1 (2015); https://doi.org/10.1016/j.scriptamat.2015.07.02110.1016/j.scriptamat.2015.07.021 ↗
48. [49] G. Henkelman, A. Arnaldsson, H. Jónsson, Comp. Mater. Sci. 36(3), 354 (2006); https://doi.org/10.1016/j.commatsci.2005.04.01010.1016/j.commatsci.2005.04.010 ↗
49. [50] H. Hadipour, Y. Yekta, Phys. Rev. B 100(19), 195118 (2019).
50. [51] S.E.M. Dilanga, J.J. Hu, J. Phys. Chem. C 125(23), 12469 (2021); https://doi.org/10.1021/acs.jpcc.1c0008210.1021/acs.jpcc.1c00082 ↗
51. [52] B. Peng, H. Zhang, H. Shao, Y. Xu, X. Zhang, H. Zhu, RSC Adv. 6(7), 5767 (2016); https://doi.org/10.1039/C5RA19747C10.1039/C5RA19747C ↗
52. [53] Y.Z. Wang, R. Huang, F.J. Kong, B.L. Gao, G.N. Li, F. Liang, G. Hu, Superlattices Microstruct. 132, 106156 (2019); https://doi.org/10.1016/j.spmi.2019.10615610.1016/j.spmi.2019.106156 ↗