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Tuning magnetism in graphene nanoribbons via strain and adatoms

Pablo Moles1,*, Hernán Santos2,3,†, Francisco Domínguez-Adame1, and Leonor Chico1

  • 1GISC, Departamento de Física de Materiales, Facultad de Ciencias Físicas, Universidad Complutense, E-28040 Madrid, Spain
  • 2Departamento de Física, Facultad de Ciencias Ambientales y Bioquímica, Universidad de Castilla-La Mancha, Campus Tecnológico de la Fábrica de Armas, Avenida Carlos III s/n, 45071 Toledo, Spain
  • 3Departamento de Matemática Aplicada, Ciencia e Ingeniería de Materiales y Tecnología Electrónica, ESCET, Universidad Rey Juan Carlos, C/ Tulipán s/n, Móstoles 28933, Madrid, Spain

  • *Contact author: pmoles@ucm.es
  • †Contact author: Hernan.Santos@uclm.es
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Phys. Rev. Research 7, 033255 – Published 15 September, 2025

DOI: https://doi.org/10.1103/6tny-vt8q

Abstract

We investigate the impact of strain and adsorbed H adatoms on the magnetic properties of zigzag graphene nanoribbons (ZGNRs) using a combination of tight-binding and density functional theory methods for both ferromagnetic (FM) and antiferromagnetic (AFM) edge configurations. We focus on the metallic FM edge configuration of the ZGNRs to better exploit the tuning of its properties. We find that the magnetic configuration of H adatoms is strongly influenced by the edges, with an AFM coupling between edges and the H adatom. In fact, the magnetic spatial pattern of the H adatom differs from that found in graphene due to this edge coupling. Importantly, we find robust discrete plateaus of integer magnetic moment as strain is varied in the defected ZGNRs, which we relate to changes in the band structure, namely, a half-metallic character or the opening of a gap. This behavior can be of interest for magnetic applications of carbon-based nanostructures.

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References (63)

  1. O. Volnianska and P. Boguslawski, Magnetism of solids resulting from spin polarization of p orbitals, J. Phys.: Condens. Matter 22, 073202 (2010).
  2. O. V. Yazyev, Emergence of magnetism in graphene materials and nanostructures, Rep. Prog. Phys. 73, 056501 (2010).
  3. D. G. de Oteyza and T. Frederiksen, Carbon-based nanostructures as a versatile platform for tunable π-magnetism, J. Phys.: Condens. Matter 34, 443001 (2022).
  4. A. Avsar, H. Ochoa, F. Guinea, B. Özyilmaz, B. J. Van Wees, and I. J. Vera-Marun, Colloquium: Spintronics in graphene and other two-dimensional materials, Rev. Mod. Phys. 92, 021003 (2020).
  5. W. Han, R. K. Kawakami, M. Gmitra, and J. Fabian, Graphene spintronics, Nat. Nanotechnol. 9, 794 (2014).
  6. O. V. Yazyev, Hyperfine interactions in graphene and related carbon nanostructures, Nano Lett. 8, 1011 (2008).
  7. H. Min, J. Hill, N. A. Sinitsyn, B. Sahu, L. Kleinman, and A. H. MacDonald, Intrinsic and rashba spin-orbit interactions in graphene sheets, Phys. Rev. B 74, 165310 (2006).
  8. D. Huertas-Hernando, F. Guinea, and A. Brataas, Spin-orbit coupling in curved graphene, fullerenes, nanotubes, and nanotube caps, Phys. Rev. B 74, 155426 (2006).
  9. M. Drögeler, C. Franzen, F. Volmer, T. Pohlmann, L. Banszerus, M. Wolter, K. Watanabe, T. Taniguchi, C. Stampfer, and B. Beschoten, Spin lifetimes exceeding 12 ns in graphene nonlocal spin valve devices, Nano Lett. 16, 3533 (2016).
  10. O. V. Yazyev and L. Helm, Defect-induced magnetism in graphene, Phys. Rev. B 75, 125408 (2007).
  11. O. V. Yazyev, Magnetism in disordered graphene and irradiated graphite, Phys. Rev. Lett. 101, 037203 (2008).
  12. J. J. Palacios, J. Fernández-Rossier, and L. Brey, Vacancy-induced magnetism in graphene and graphene ribbons, Phys. Rev. B 77, 195428 (2008).
  13. H. Ohldag, T. Tyliszczak, R. Höhne, D. Spemann, P. Esquinazi, M. Ungureanu, and T. Butz, π-electron ferromagnetism in metal-free carbon probed by soft X-Ray dichroism, Phys. Rev. Lett. 98, 187204 (2007).
  14. J. Barzola-Quiquia, P. Esquinazi, M. Rothermel, D. Spemann, T. Butz, and N. García, Experimental evidence for two-dimensional magnetic order in proton bombarded graphite, Phys. Rev. B 76, 161403 (2007).
  15. M. M. Ugeda, I. Brihuega, F. Guinea, and J. M. Gómez-Rodríguez, Missing atom as a source of carbon magnetism, Phys. Rev. Lett. 104, 096804 (2010).
  16. H. González-Herrero, J. M. Gómez-Rodríguez, P. Mallet, M. Moaied, J. J. Palacios, C. Salgado, M. M. Ugeda, J.-Y. Veuillen, F. Yndurain, and I. Brihuega, Atomic-scale control of graphene magnetism by using hydrogen atoms, Science 352, 437 (2016).
  17. P. Merino, H. Santos, A. L. Pinardi, L. Chico, and J. A. Martin-Gago, Atomically-resolved edge states on surface-nanotemplated graphene explored at room temperature, Nanoscale 9, 3905 (2017).
  18. W. Jaskólski, A. Ayuela, M. Pelc, H. Santos, and L. Chico, Edge states and flat bands in graphene nanoribbons with arbitrary geometries, Phys. Rev. B 83, 235424 (2011).
  19. L. Pisani, J. A. Chan, B. Montanari, and N. M. Harrison, Electronic structure and magnetic properties of graphitic ribbons, Phys. Rev. B 75, 064418 (2007).
  20. J. J. Palacios, J. Fernández-Rossier, L. Brey, and H. A. Fertig, Electronic and magnetic structure of graphene nanoribbons, Semicond. Sci. Technol. 25, 033003 (2010).
  21. H. Santos, L. Chico, and L. Brey, Carbon nanoelectronics: Unzipping tubes into graphene ribbons, Phys. Rev. Lett. 103, 086801 (2009).
  22. Y.-W. Son, M. L. Cohen, and S. G. Louie, Half-metallic graphene nanoribbons, Nature (London) 444, 347 (2006).
  23. F. Muñoz Rojas, J. Fernández-Rossier, and J. J. Palacios, Giant magnetoresistance in ultrasmall graphene based devices, Phys. Rev. Lett. 102, 136810 (2009).
  24. W. Y. Kim and K. S. Kim, Prediction of very large values of magnetoresistance in a graphene nanoribbon device, Nat. Nanotechnol. 3, 408 (2008).
  25. M. Zeng, L. Shen, M. Zhou, C. Zhang, and Y. Feng, Graphene-based bipolar spin diode and spin transistor: Rectification and amplification of spin-polarized current, Phys. Rev. B 83, 115427 (2011).
  26. P. Vancsó, I. Hagymási, and L. Tapasztó, A magnetic phase-transition graphene transistor with tunable spin polarization, 2D Mater. 4, 024008 (2017).
  27. X. Li, X. Wang, L. Zhang, S. Lee, and H. Dai, Chemically derived, ultrasmooth graphene nanoribbon semiconductors, Science 319, 1229 (2008).
  28. J. Bai, X. Duan, and Y. Huang, Rational fabrication of graphene nanoribbons using a nanowire etch mask, Nano Lett. 9, 2083 (2009).
  29. B. Huang, F. Liu, J. Wu, B.-L. Gu, and W. Duan, Suppression of spin polarization in graphene nanoribbons by edge defects and impurities, Phys. Rev. B 77, 153411 (2008).
  30. P. Ruffieux, S. Wang, B. Yang, C. Sánchez-Sánchez, J. Liu, T. Dienel, L. Talirz, P. Shinde, C. A. Pignedoli, D. Passerone et al., On-surface synthesis of graphene nanoribbons with zigzag edge topology, Nature (London) 531, 489 (2016).
  31. J. Brede, N. Merino-Díez, A. Berdonces-Layunta, S. Sanz, A. Domínguez-Celorrio, J. Lobo-Checa, M. Vilas-Varela, D. Peña, T. Frederiksen, J. I. Pascual et al., Detecting the spin-polarization of edge states in graphene nanoribbons, Nat. Commun. 14, 6677 (2023).
  32. M. Pizzochero and E. Kaxiras, Hydrogen atoms on zigzag graphene nanoribbons: Chemistry and magnetism meet at the edge, Nano Lett. 22, 1922 (2022).
  33. F. Miao, S.-J. Liang, and B. Cheng, Straintronics with van der Waals materials, npj Quantum Mater. 6, 59 (2021).
  34. V. M. Pereira, A. C. Neto, and N. Peres, Tight-binding approach to uniaxial strain in graphene, Phys. Rev. B 80, 045401 (2009).
  35. M. Settnes, S. R. Power, M. Brandbyge, and A.-P. Jauho, Graphene nanobubbles as valley filters and beam splitters, Phys. Rev. Lett. 117, 276801 (2016).
  36. D. Zhai and N. Sandler, Local versus extended deformed graphene geometries for valley filtering, Phys. Rev. B 98, 165437 (2018).
  37. G. Yang, B. Li, W. Zhang, M. Ye, and T. Ma, Strain-tuning of edge magnetism in zigzag graphene nanoribbons, J. Phys.: Condens. Matter 29, 365601 (2017).
  38. R. Farghadan, Mechanical spin splitting in zigzag graphene nanoribbons, Phys. Rev. B 110, 195411 (2024).
  39. W. Jaskólski, L. Chico, and A. Ayuela, Divacancy-induced ferromagnetism in graphene nanoribbons, Phys. Rev. B 91, 165427 (2015).
  40. G. G. Naumis, S. Barraza-Lopez, M. Oliva-Leyva, and H. Terrones, Electronic and optical properties of strained graphene and other strained 2D materials: A review, Rep. Prog. Phys. 80, 096501 (2017).
  41. F. Liu, P. Ming, and J. Li, Ab initio calculation of ideal strength and phonon instability of graphene under tension, Phys. Rev. B 76, 064120 (2007).
  42. D. Sánchez-Portal, E. Artacho, J. M. Soler, A. Rubio, and P. Ordejón, Ab initio structural, elastic, and vibrational properties of carbon nanotubes, Phys. Rev. B 59, 12678 (1999).
  43. J. Fernández-Rossier and J. J. Palacios, Magnetism in graphene nanoislands, Phys. Rev. Lett. 99, 177204 (2007).
  44. D. Gunlycke, D. A. Areshkin, J. Li, J. W. Mintmire, and C. T. White, Graphene nanostrip digital memory device, Nano Lett. 7, 3608 (2007).
  45. J. Fernández-Rossier, Prediction of hidden multiferroic order in graphene zigzag ribbons, Phys. Rev. B 77, 075430 (2008).
  46. D. Soriano, F. Muñoz Rojas, J. Fernández-Rossier, and J. J. Palacios, Hydrogenated graphene nanoribbons for spintronics, Phys. Rev. B 81, 165409 (2010).
  47. R. Ribeiro, V. M. Pereira, N. Peres, P. Briddon, and A. C. Neto, Strained graphene: Tight-binding and density functional calculations, New J. Phys. 11, 115002 (2009).
  48. I. Sánchez-Ramírez, Y. Baba, L. Chico, and F. Domínguez-Adame, Impact of electron-electron interactions on the thermoelectric efficiency of graphene quantum point contacts, Phys. Rev. B 106, 045129 (2022).
  49. J. O. Sofo, G. Usaj, P. S. Cornaglia, A. M. Suarez, A. D. Hernández-Nieves, and C. A. Balseiro, Magnetic structure of hydrogen-induced defects on graphene, Phys. Rev. B 85, 115405 (2012).
  50. T. Wehling, S. Yuan, A. Lichtenstein, A. Geim, and M. Katsnelson, Resonant scattering by realistic impurities in graphene, Phys. Rev. Lett. 105, 056802 (2010).
  51. D. Choe, J. Bang, and K.-J. Chang, Electronic structure and transport properties of hydrogenated graphene and graphene nanoribbons, New J. Phys. 12, 125005 (2010).
  52. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, The SIESTA method for ab initio order-n materials simulation, J. Phys.: Condens. Matter 14, 2745 (2002).
  53. B. Hammer, L. B. Hansen, and J. K. Nørskov, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals, Phys. Rev. B 59, 7413 (1999).
  54. H. Zhao, K. Min, and N. R. Aluru, Size and chirality dependent elastic properties of graphene nanoribbons under uniaxial tension, Nano Lett. 9, 3012 (2009).
  55. C. Lee, X. Wei, J. W. Kysar, and J. Hone, Measurement of the elastic properties and intrinsic strength of monolayer graphene, Science 321, 385 (2008).
  56. H. H. Pérez-Garza, E. W. Kievit, G. F. Schneider, and U. Staufer, Highly strained graphene samples of varying thickness and comparison of their behaviour, Nanotechnology 25, 465708 (2014).
  57. See Supplemental Material at http://link.aps.org/supplemental/10.1103/6tny-vt8q for other configurations not considered in the main text.
  58. D. Soriano, D. Van Tuan, S. M. Dubois, M. Gmitra, A. W. Cummings, D. Kochan, F. Ortmann, J.-C. Charlier, J. Fabian, and S. Roche, Spin transport in hydrogenated graphene, 2D Mater. 2, 022002 (2015).
  59. W. E. Pickett and J. S. Moodera, Half metallic magnets, Phys. Today 54(5), 39 (2001).
  60. E.-j. Kan, Z. Li, J. Yang, and J. Hou, Half-metallicity in edge-modified zigzag graphene nanoribbons, J. Am. Chem. Soc. 130, 4224 (2008).
  61. X. Hu, N. Wan, L. Sun, and A. V. Krasheninnikov, Semiconductor to metal to half-metal transition in PT-embedded zigzag graphene nanoribbons, J. Phys. Chem. C 118, 16133 (2014).
  62. S. Dutta, A. K. Manna, and S. K. Pati, Intrinsic half-metallicity in modified graphene nanoribbons, Phys. Rev. Lett. 102, 096601 (2009).
  63. M. R. Rezapour, G. Lee, and K. S. Kim, A high performance n-doped graphene nanoribbon based spintronic device applicable with a wide range of adatoms, Nanoscale Adv. 2, 5905 (2020).

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Phys. Rev. Research 7, 033255– Published 15 September, 2025
  • Received 12 March 2025
  • Accepted 14 August 2025
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