Silicene, as a silicon analogue of graphene, has attracted increasing attention due to its combination of physical and chemical properties, making it a relevant material for flexible electronics and nanotechnology. In this study, molecular dynamics simulations were used to study the effect of dislocation dipoles on the deformation behavior and mechanical properties of silicene under uniaxial tension. The wrinkle formation during tension was analyzed. Dislocation dipoles with different arm lengths were considered. A comparative analysis with graphene, the benchmark two-dimensional material, was also performed. The results showed that the strength of silicene smoothly decreases with increasing defect size. In contrast, graphene exhibits a sharp drop in strength when a critical defect size is reached; thereafter, further increases in the defect size have little effect on its mechanical properties. At the same time, the fracture strain of both materials depends only weakly on defects due to their ability to form wrinkles, which redistribute stress throughout the structure. The simulation results revealed differences in the wrinkle morphology of graphene and silicene, which are determined by their atomic structures. The planar structure of graphene forms uniform one-dimensional ripples, whereas the buckled structure of silicene leads to the formation of inhomogeneous wrinklons. Unlike graphene, with transition from a flat to a wrinkled state and from a wrinkled to a flat state again during deformation, the wrinkles in silicene persist until failure. These results are important for studying the strength and defect influence in two-dimensional materials, as well as for assessing their potential applications in flexible electronics.
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Two-dimensional, graphene-like materials have excellent physical [1], mechanical [2 – 4], and electrical [5, 6] properties that can be exploited in the development of nanodevices for use in a range of applications, from biomedicine to aerospace [7 –12]. Silicene is an almost complete structural and electronic silicon analogue of graphene [6]. Therefore, it is of interest for practical applications, as it can be more easily integrated into modern silicon electronics than graphene [13,14].
Список литературы
1. R. Aysha Parveen, E. Vinoth, K. Hara, J. Archana, S. Ponnusamy, M. Navaneethan, Graphene-analogous functional materials: A review and perspective on the synthesis, properties, and special emphasis of gas sensors, Chemical Engineering Journal 517 (2025) 163418. DOI: 10.1016/j.cej.2025.163418
2. P. V. Polyakova, L. Kh. Galiakhmetova, R. T. Murzaev, D. S. Lisovenko, J. A. Baimova, Elastic properties of diamane, Lett. Mater. 13 (2) (2023) 171-176. DOI: 10.22226/2410-3535-2023-2-171-176
3. P. V. Polyakova, R. T. Murzaev, D. S. Lisovenko, J. A. Baimova, Elastic constants of graphane, graphyne, and graphdiyne, Comput. Mater. Sci. 244 (2024) 113171. DOI: 10.1016/j.commatsci.2024.113171
4. J. A. Baimova, An overview of mechanical properties of diamond-like phases under tension, Nanomaterials 14 (2) (2024) 129. DOI: 10.3390/nano14020129
5. H. Behera, G. Mukhopadhyay, Structural and Electronic Properties of Graphene and Silicene: An FP-(L)APW+lo Study, AIP Conference Proceedings 1313 (2010) 152 -155. DOI: 10.1063/1.3530474
6. V. K. Dien, W.-B. Li, K.-I. Lin, N. T. Han and M.-F. Lin, Electronic and optical properties of graphene, silicene, germanene, and their semi-hydrogenated systems, RSC Adv. 12 (2022) 34851- 34865. DOI: 10.1039/d2ra06722f
7. L. R. Safina, K. A. Krylova, R. T. Murzaev, Graphene-coated Ni: mechanical properties, Lett. Mater. 14 (2) (2024) 99 -105. DOI: 10.48612/letters/2024-2-99-105
8. Z. H. Khan et al., Mechanical and electromechanical properties of graphene and their potential application in MEMS, J. Phys. D: Appl. Phys. 50 (2017) 053003.
9. J. Kang, Z. Wei, J. Li, Graphyne and Its Family: Recent Theoretical Advances, ACS Applied Materials & Interfaces 11 (3) (2019) 2692 - 2706. DOI: 10.1021/acsami.8b03338
10. P. V. Polyakova, Elastic constants of two-dimensional BN nanostructures, Lett. Mater. 14 (4) (2024) 379 - 385. DOI: 10.48612/letters/2024-4-379-385
11. Y. Li, L. Xu, H. Liua, Y. Li, Graphdiyne and graphyne: from theoretical predictions to practical construction, Chem. Soc. Rev. 43 (2014) 2572 - 2586. DOI: 10.1039/C3CS60388A
12. J. S. Bunch, A. M. van der Zande et al., Electromechanical resonators from graphene sheets, Science 315 (2007) 490 - 493. DOI: 10.1126/science.1136836
13. L. Tao et al., Silicene field-effect transistors operating at room temperature, Nature nanotechnology 10 (3) (2015) 227 - 231. DOI: 10.1038/nnano.2014.325
14. K. Kim, J. Y. Choi et al., A role for graphene in silicon-Based semiconductor devices, Nature 479 (2011) 338 - 344. DOI: 10.1038/nature10680
15. Q.-X. Pei, Z.-D. Sha et al., Effects of temperature and strain rate on the mechanical properties of silicene, J. Appl. Phys. 115 (2014) 023519. DOI: 10.1063/1.4861736
16. A. K. Akhunova, L. K. Galiakhmetova, J. A. Baimova, New 2D Structures: Graphynes Under Tension. Mech. Solids. 59 (2024) 401- 409. DOI: 10.1134/S0025654424602726
17. Y. Yang, X. Xu. Mechanical properties of graphyne and its family - A molecular dynamics investigation, Computational Materials Science 61 (2012) 83 - 88. DOI: 10.1016/j.commatsci.2012.03.052
18. M. Topsakal, S. Ciraci, Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study. Phys. Rev. B 81 (2010) 024107. DOI: 10.1103/PhysRevB.81.024107
19. B. S. K. Gargeya, S. Pal, Influence of specimen size and strain rate on tensile deformation and fracture behavior of single-layer Silicene. Materials Today: Proceedings. 18 (2019) 1401-1410. DOI: 10.1016/j.matpr.2019.06.606
20. S. Li, Y. Wu, Y. Tu et al., Defects in Silicene: Vacancy Clusters, Extended Line Defects and Di-adatoms. Sci Rep. 5 (2015) 7881. DOI: 10.1038/srep07881
21. P. D. Padova, B. Olivieri et al., Chapter 3 - Defects in two-dimensional elemental materials beyond graphene, In: R. Addou, L. Colombo (Eds.), Materials Today, Defects in Two-Dimensional Materials, Elsevier, 2022, pp. 43 - 88. DOI: 10.1016/B978-0-12-820292-0.00009-4
22. A. K. Akhunova, Y. A. Baimova, Effect of the Dislocation Dipoles with Different Arms on the Graphene Deformation Behavior: Molecular Dynamics. Technical Physics 69 (7) (2024) 1878 -1885. DOI: 10.1134/S1063784224070028
23. A. Zandiatashbar, G. H. Lee, S. An et al., Effect of defects on the intrinsic strength and stiffness of graphene, Nat Commun. 5 (2014) 3186. DOI: 10.1038/ncomms4186
24. A. K. Akhunova, R. T. Murzaev, J. A. Baimova, Graphene with dislocation dipoles: Wrinkling and defect nucleation during tension, Computational Materials Science 244 (2024) 113230. DOI: 10.1016/j.commatsci.2024.113230
25. X. Shen, X. Lin, N. Yousefi, J. Jia, J.-K. Kim, Wrinkling in graphene sheets and graphene oxide papers, Carbon 66 (2014) 84 - 92. DOI: 10.1016/j.carbon.2013.08.046
26. Y. Xiang, H.-S. Shen, Tension buckling of graphene: A new phenotype, Solid State Communications 192 (2014) 20 - 23. DOI: 10.1016/j.ssc.2014.04.021
27. Y. W. Sun, D. G. Papageorgiou et al., Mechanical properties of graphene, Applied Physics Reviews 8 (2021) 021310. DOI: 10.1063/5.0040578
28. S. Deng, V. Berry, Wrinkled, rippled and crumpled graphene: an overview of formation mechanism, electronic properties, and applications, Materials Today 19 (4) (2016) 197 - 212. DOI: 10.1016/j.mattod.2015.10.002
29. R. Wang, H. Pang, M. Li, L. Lai, Atomic Simulation of Nanoindentation on the Regular Wrinkled Graphene Sheet, Materials 13 (2020) 1127. DOI: 10.3390/ma13051127
30. N. Ding, H. Wang, X. Chena et al., Defect-sensitive performance of silicene sheets under uniaxial tension: mechanical properties, electronic structures and failure behavior. RSC Adv. 7 (2017) 10306. DOI: 10.1039/c6ra27291f
31. J. Zhang, A. Koneru et al., Evolutionary Search and Theoretical Study of Silicene Grain Boundaries’ Mechanical Properties, Phys. Chem. C 128 (2024) 6019 - 6030. DOI: 10.1021/acs.jpcc.3c07294
32. M.-Q. Le, D.-T. Nguyen, The role of defects in the tensile properties of silicene, Appl. Phys. A 118 (2015) 1437 -1445. DOI: 10.1007/s00339-014-8904-3
33. V. A. Kuzkin, A. M. Krivtsov, Description for mechanical properties of graphene using particles with rotational degrees of freedom, Doklady Physics 56 (10) (2011) 527 - 530. DOI: 10.1134/s102833581110003x
34. X. Zhang et al., Thermal conductivity of silicene calculated using an optimized Stillinger-Weber potential, Phys. Rev. B 89 (2014) 54310. DOI: 10.1103/PhysRevB.89.054310
35. F. H. Stillinger, T. A. Weber, Phys. Rev. B 31 (1985) 5262 - 5271. DOI: 10.1103/PhysRevB.31.5262
36. B. Mortazavi, O. Rahaman et al., First-principles investigation of mechanical properties of silicene, germanene and stanene, Physica E: Low-dimensional Systems and Nanostructures 87 (2017) 228 - 232.
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- Имаев Ренат Мазитович (Директор)
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