Gold-Induced Magnetism and Thermal Stability in SiC Nanosheets: A First-Principles DFT+U Study

  • Sevda Rzayeva Azerbaijan State Oil and Industry University, Baku, Azerbaijan https://orcid.org/0009-0006-9747-3972
  • Yuldosh Yakubov Institute of General and Inorganic Chemistry, Tashkent, Uzbekistan
  • Umedjon Khalilov Arifov Institute of Ion-Plasma and Laser Technologies, Tashkent, Uzbekistan; University of Antwerp, Antwerp, Belgium; Engineering School, Central Asian University, Tashkent, Uzbekistan https://orcid.org/0000-0003-3841-1895
  • Maftun Aliyev Nakhchivan State University, Nakhchivan, Azerbaijan
  • Ariel Sharon Asare Department of Physics, University of Ghana; Abdus Salam International Centre for Theoretical Physics (ICTP), Italy
Keywords: SiC nanosheets, Gold doping, Spintronics, Dilute magnetic semiconductors, Density functional theory, Curie temperature

Abstract

Gold-doped two-dimensional silicon carbide (SiC) nanosheets are investigated using spin-polarized density functional theory (DFT+U) to examine their electronic structure, induced magnetism, and thermal stability. Single (1Au@Si) and double (2Au@2Si) substitutional configurations are modeled within a 4×4 supercell to ensure reliable evaluation of intrinsic properties. Au incorporation significantly narrows the band gap while preserving the semiconducting character of the SiC nanosheet. Spin-resolved density-of-states analysis shows that Au 5d orbitals dominate the electronic states near the Fermi level. Despite nearly spin-degenerate band dispersions, Mulliken spin population analysis reveals dopant-induced magnetism mediated by neighboring carbon atoms. The 1Au@Si system exhibits a magnetic moment of ~3 μB, while the 2Au@2Si configuration stabilizes a ferrimagnetic-like state with a total magnetic moment of ~6 μB. Within the mean-field approximation, the estimated Curie temperature is approximately 510 K, suggesting the possibility of magnetic stability above room temperature and potential applications in spintronic devices.

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References

A.K. Geim, and I.V. Grigorieva, “Van der Waals heterostructures,” Nature, 499, 419–425 (2013). https://doi.org/10.1038/nature12385

S.A. Wolf, D.D. Awschalom, R.A. Buhrman, et al., “Spintronics: A spin-based electronics vision for the future,” Science, 294, 1488–1495 (2001). https://doi.org/10.1126/science.1065389

D. Pesin, and A.H. MacDonald, “Spintronics and pseudospintronics in graphene and topological insulators,” Nat. Mater. 11, 409 416 (2012). https://doi.org/10.1038/nmat3305

S. Chabi, and K. Kadel, “Two-Dimensional Silicon Carbide: Emerging Direct Band Gap Semiconductor,” Nanomaterials, 10, 2226 (2020). https://doi.org/10.3390/nano10112226

R. Madar, “Materials science: silicon carbide in contention,” Nature, 430(7003), 974-975 (2004). https://doi.org/10.1038/430974a

H. Ohno, Making nonmagnetic semiconductors ferromagnetic, Science 281, 951–956 (1998). https://doi.org/10.1126/science.281.5379.951

S. Sanvito, “Molecular spintronics,” Chem. Soc. Rev. 40, 3336-3355 (2011). https://doi.org/10.1039/c1cs15047b

W. Chen, Q. Chen, J. Zhang, et al., “Electronic and magnetic properties of transition-metal-doped monolayer B₂S₂ within the GGA + U framework,” RSC Adv. 14, 3390–3399 (2024). https://doi.org/10.1039/D3RA08472H

C. Gong, L. Li, Z. Li, et al., “Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals,” Nature, 546, 265–269 (2017). https://doi.org/10.1038/nature22060

V.N. Jafarova, S.S. Rzayeva, S. Popa, et al., Prediction of electronic, magnetic, and structural stability characteristics in Al- and Ga-doped single-walled SiC nanotubes: An ab initio study, Phys. Chem. Chem. Phys. 27, 25980–26010 (2025). https://doi.org/10.1039/D5CP03523F

S. Rzayeva, V.N. Jafarova, and D.D. Roy, “First-principles prediction of ferromagnetism and Curie temperature for transition-metal-doped (6,0) SiC nanotubes,” Mater. Sci. Semicond. Process, 197, 109702 (2025). https://doi.org/10.1016/j.mssp.2025.109702

V.N. Jafarova, S.S. Rzayeva, V.I. Eminova, et al., “Theoretical investigation of electronic and magnetic characteristics of ZnSe substituted and co-substituted with transition metals,” Int. J. Mod. Phys. B, 39, 2550201 (2025). https://doi.org/10.1142/S0217979225502017

V.N. Jafarova, S. S. Rzayeva, U. Abdurahmanova et al., “Spintronic potential of ZnSe doped with 3d transition metals: Insights from first-principles calculations,” Indian J. Phys. (2025). https://doi.org/10.1007/s12648-025-03794-8

M. Kurpas, P.E. Faria Junior, M. Gmitra, and J. Fabian, “Spin–orbit coupling in elemental two-dimensional materials,” Phys. Rev. B, 100, 125422 (2019). https://doi.org/10.1103/PhysRevB.100.125422

J. He, G. Liu, C. Zhang, and G. Zhang, “Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy-defective arsenene: A first-principles study,” Int. J. Quantum Chem. 123, e27197 (2023). https://doi.org/10.1002/qua.27197

Q.J. Wang, Q.H. Tan, and Y.K. Liu, “Magnetic properties in carbon-doped In2O3: A density functional theory investigation,” Physica B: Condensed Matter, 450, 54–57 (2014). https://doi.org/10.1016/j.physb.2014.05.033

S. Smidstrup, T. Markussen, P. Vancraeyveld, et al., “QuantumATK: An integrated platform of electronic and atomic-scale modelling tools, J. Phys.: Condens. Matter, 32, (2020) 015901. https://doi.org/10.1088/1361-648X/ab4007

O. Gunnarsson, and B.I. Lundqvist, “Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism,” Phys. Rev. B, 13, 4274–4298 (1976). https://doi.org/10.1103/PhysRevB.13.4274

J. P. Perdew, and A. Zunger, “Self-interaction correction to density-functional approximations for many-electron systems,” Phys. Rev. B, 23, 5048–5079 (1981). https://doi.org/10.1103/PhysRevB.23.5048

J. Junquera, Ó. Paz, D. Sánchez-Portal, and E. Artacho, “Numerical atomic orbitals for density functional calculations,” Phys. Rev. B, 64, 235111 (2001). https://doi.org/10.1103/PhysRevB.64.235111

G. Kresse, and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B, 54, 11169–11186 (1996). https://doi.org/10.1103/PhysRevB.54.11169

Y. Ding, Y. Wang, J. Ni, et al., “First principles study of structural, elastic, and electronic properties of graphene-like MX₂ (M = Si, Ge; X = C, Si),” Physica B: Condensed Matter, 406, 2254–2260 (2011). https://doi.org/10.1016/j.physb.2011.03.012

H. Zhang, Y. Ma, and Z. Chen, “Stability and electronic properties of two-dimensional silicon carbide sheets,” Solid State Commun. 151, 1641–1645 (2011). https://doi.org/10.1016/j.ssc.2011.08.028

H. Sahin, S. Cahangirov, M. Topsakal, and S. Ciraci, “Monolayer honeycomb structures of group-IV elements and III–V binary compounds,” Phys. Rev. B, 80, 155453 (2009). https://doi.org/10.1103/PhysRevB.80.155453

K. Dolui, I. Rungger, and S. Sanvito, “Origin of the doping asymmetry in two-dimensional materials,” Phys. Rev. B, 87, 165402 (2013). https://doi.org/10.1103/PhysRevB.87.165402

X. Yang, Y. Shen, J. Liu, X. Meng, X. Gao, L. Lv, M. Zhou, Y. Zhang, Y. Zheng, and Z. Zhou, “Electronic and optical properties of a novel two-dimensional semiconductor material TlPt₂S₃: A first-principles study,” Phys. Chem. Chem. Phys. 24, 7642–7652 (2022). https://doi.org/10.1039/D1CP05918A

Z. Zhang, X. Liu, J. Yu, et al., “Tunable electronic and magnetic properties of two-dimensional materials and their one-declensional derivatives,” WIREs Comput. Mol. Sci. 6, e1251 (2016). https://doi.org/10.1002/wcms.1251

Y. Li, Z. Zhou, S. Zhang, and Z. Chen, “MoS₂ nanoribbons: high stability and unusual electronic and magnetic properties,” J. Am. Chem. Soc. 130, 16739–16744 (2008). https://doi.org/10.1021/ja805545x

V.N. Jafarova and S. Rzayeva, “The effect of doping on the electronic and magnetic properties of GaN nanotubes: A preliminary study within the framework of LDA and LDA+U methods,” Journal of the Faculty of Engineering and Architecture of Gazi University, 40 (4), 2627–2634 (2025). https://doi.org/10.17341/gazimmfd.1625213

R.S. Mulliken, “Electronic population analysis on LCAO–MO molecular wave functions. I,” J. Chem. Phys. 23, 1833–1840 (1955). https://doi.org/10.1063/1.1740588

J.P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865–3868 (1996). https://doi.org/10.1103/PhysRevLett.77.3865

S. Chabi, and K. Kadel, “Two-dimensional Silicon carbide: emerging direct band gap semiconductor,” Nanomaterials, 10, 2226 (2020). https://doi.org/10.3390/nano10112226

S. Chabi, Z. Guler, A. Brearley, et al., “The creation of true two-dimensional silicon carbide,” Nanomaterials, 11, 1799 (2021). https://doi.org/10.3390/nano11071799

Z. Shi, Z. Zhang, A. Kutana, and B.I. Yakobson, “Predicting two-dimensional silicon carbide monolayers,” ACS Nano, 9, 9802 9809 (2015). https://doi.org/10.1021/acsnano.5b02753

R. Katoch, and S. Jain, “Magnetic Properties of 2D Materials,” in: Emerging Two Dimensional Materials and Applications, (CRC Press, 2022), pp. 95–122. https://doi.org/10.1201/9781003247890-6

M. Luo, Y.H. Shen, and T.L. Yin, “Ab initio study of electronic and magnetic properties in TM-doped SiC, Physica E: Low-dimensional Systems and Nanostructures,” 85, 280–284 (2017). https://doi.org/10.1016/j.physe.2016.08.028

L. Jiang, Y. Dong and Z. Cui, “Adsorption of metal atoms (including Au) on SiC monolayer: electronic and magnetic properties from DFT,” Inorganics, 11, 240 (2023). https://doi.org/10.3390/inorganics11060240

L. Zhang, and Z. Cui, “First-Principles Study of Metal Impurities in Silicon Carbide: Structural, Magnetic, and Electronic Properties,” Front. Mater. 9, 956675 (2022). https://doi.org/10.3389/fmats.2022.956675

O.V. Yazyev, and L. Helm, “Defect-induced magnetism in graphene,” Phys. Rev. B, 75, 125408 (2007). https://doi.org/10.1103/PhysRevB.75.125408

R.R. Nair, I.-L. Tsai, M. Sepioni, et al., “Dual origin of defect magnetism in graphene and its reversible switching by doping,” Nat. Commun. 4, 2010 (2013). https://doi.org/10.1038/ncomms3010

J. Hernández-Tecorralco, L. Meza-Montes, M. E. Cifuentes-Quintal, et al., “Understanding the sp magnetizm in substitutionally doped graphene: a first-principles study,” Phys. Rev. B, 105, 224425 (2022). https://doi.org/10.1103/PhysRevB.105.224425

M. Houmad, O. Dakir, H. Benzidi, et al., “Magnetic behavior of Mn-doped SiC nanosheet,” Int. J. Mod. Phys. B, 31, 1750163 (2017). https://doi.org/10.1142/S0217979217501636

X. He, T. He, Z. Wang, and M. Zhao, “Neutral vacancy-defect-induced magnetism in SiC mono-layer,” Physica E, 42, 2451 2454 (2010). https://doi.org/10.1016/j.physe.2010.06.010

Q. Wei, Y. Yang, G. Yang, and X. Peng, “New stable two-dimensional silicon carbide nanosheets,” J. Alloys Compd. 868, 159201 (2021). https://doi.org/10.1016/j.jallcom.2021.159201, arXiv: arXiv.2012.07841

J. Hafner, “Ab-initio simulations of materials using VASP: Density-Functional theory and Beyond,” J. Comput. Chem. 29, 2044 2078 (2008). https://doi.org/10.1002/jcc.21057

M. Pajda, J. Kudrnovský, I. Turek, et al., “Ab initio calculations of exchange interactions, spin-wave stiffness, and Curie temperatures of Fe, Co, and Ni,” Phys. Rev. B, 64, 174402 (2001). https://doi.org/10.1103/PhysRevB.64.174402

S. Rusz, L. Bergqvist, J. Kudrnovský, and I. Turek, “Exchange interactions and Curie temperatures of diluted magnetic systems,” Phys. Rev. B, 73, 214412 (2006). https://doi.org/10.1103/PhysRevB.73.214412

K. Sato, L. Bergqvist, J. Kudrnovský, et al., “First-principles theory of dilute magnetic semiconductors,” Rev. Mod. Phys. 82, 1633–1690 (2010). https://doi.org/10.1103/RevModPhys.82.1633

M. Pajda, J. Kudrnovský, I. Turek, et al., “Ab initio calculations of exchange interactions, spin-wave stiffness constants and Curie temperatures of Fe, Co and Ni,” Phys. Rev. B, 64, 174402 (2001). https://doi.org/10.1103/PhysRevB.64.174402

S. Rusz, L. Bergqvist, J. Kudrnovský, and I. Turek, “Exchange interactions and Curie temperatures in Ni2-xMnSb alloys: First-principles study,” Phys. Rev. B, 73, 214412 (2006). https://doi.org/10.1103/PhysRevB.73.214412

Published
2026-09-07
Cited
How to Cite
Rzayeva, S., Yakubov, Y., Khalilov, U., Aliyev, M., & Asare, A. S. (2026). Gold-Induced Magnetism and Thermal Stability in SiC Nanosheets: A First-Principles DFT+U Study. East European Journal of Physics, (3), 251-268. Retrieved from https://periodicals.karazin.ua/eejp/article/view/29098
Issue
No. 3 (2026): East European Journal of Physics
Section
Original Papers

Copyright (c) 2026 Sevda Rzayeva, Yuldosh Yakubov, Umedjon Khalilov, Maftun Aliyev, Ariel Sharon Asare

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