Practice has shown that when semiconductor silicon materials operate under high-speed, heavy-load or harsh working conditions in a micro/nano electromechanical system, the mating surfaces such as transmission meshing, hub connection, and pin connection often experience adhesive contact failures, which weaken the interface contact performance and are highly susceptible to the coupling effects of flash temperature points, adhesion forces, surface/interfaces effects, quantum effects. If we can understand or suppress the adhesion generation on interface from a nanoscale perspective, it will have significant scientific research significance on extending the durability service life of silicon devices in micro/nano electromechanical system semiconductors.
At present, this research on the adhesion behaviour at the interface of micro/nano electromechanical systems mainly relies on molecular dynamics simulation and micro/nano precision instrument testing methods. The micro/nano experimental testing methods are extremely costly in terms of both human resources and financial resources, while MD is favored by researchers due to its powerful computing capabilities, which enable it to simulate systems that are consisted by hundreds of millions of atoms. To reduce the adhesion generated at the interface of semiconductor silicon in micro-electromechanical systems, a physical model at the atomic scale between a regular triangular pyramid probe and silicon surfaces coated with graphene and graphdiyne films is established accordingly. Based on the nanoindentation method, the differences on the nano-adhesive contact behavior of graphene and graphdiyne films coated on silicon surfaces are compared. The influence of the number of coated films on the load-displacement curve, shear deformation, displacement amplitude, stress distribution, total dislocation length, and adhesive effect is mainly analyzed. Research indicates that silicon-based surfaces coated with graphene films and graphdiyne films not only effectively enhance the load-bearing capacity of the silicon substrate, but also show a stronger load-bearing capacity as the number of films increases.
This research finds that the silicon-based surface coated with graphene films and graphdiyne films can effectively reduce the adhesion effect. The adhesion effect produced by the silicon-based surface covered with graphdiyne films is significantly lower than that of graphene films, and as the number of films increases, the adhesion effect gradually decreases. Furthermore, the research shows that the intensity of shear deformation and atomic displacement on silicon-based surfaces is highly dependent on the number of graphene and graphdiyne films on the silicon surface. The main manifestation is as follows: As the number of graphene films and graphdiyne films increases, the stiffness of films is enhanced. The size of the fracture gap generated under load is positively correlated with the shear deformation of the silicon substrate surface and the amplitude of atomic displacement. This research result provides new strategies and theoretical basis for avoiding the adhesion contact failure in micro-electromechanical system semiconductor devices.
Key words
nano adhesive /
semiconductor Si /
graphene films /
graphdiyne films /
molecular dynamics
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References
[1] HIRANO M, SHINJO K.Atomistic Locking and Friction[J]. Physical Review B, 1990, 41(17): 11837-11851.
[2] GEIM A K, NOVOSELOV K S.The Rise of Graphene[J]. Nature Materials, 2007, 6(3): 183-191.
[3] SAKHAEE-POUR A.Elastic Properties of Single-Layered Graphene Sheet[J]. Solid State Communications, 2009, 149(1/2): 91-95.
[4] VAKIS A I, YASTREBOV V A, SCHEIBERT J, et al.Modeling and Simulation in Tribology across Scales: An Overview[J]. Tribology International, 2018, 125: 169-199.
[5] DENG W L, KESARI H.Depth-Dependent Hysteresis in Adhesive Elastic Contacts at Large Surface Roughness[J]. Scientific Reports, 2019, 9: 1639.
[6] WU P F, KARDANI A, LIU M B, et al.Exploring the Bonding Mechanism in Cold Spray Deposition of Engineered Graphene Nanoplates-Ni Nanocomposite Powder[J]. Composites Part A: Applied Science and Manufacturing, 2025, 191: 108741.
[7] SHU Q N, JIA Z D, CAO L, et al.A Comparative Study of Carbon Nanotubes and Graphene for Metal Matrix Composites: Insights from Simulation and Experimentation[J]. Vacuum, 2025, 239: 114429.
[8] 陈晶晶, 赵洪坡, 王葵, 等. SiC基底覆多层石墨烯力学强化性能分子动力学模拟[J]. 物理学报, 2024, 73(10): 372-382.
CHEN J J, ZHAO H P, WANG K, et al.Molecular Dynamics Simulation of Mechanical Strengthening Properties of SiC Substrate Covered with Multilayer Graphene[J]. Acta Physica Sinica, 2024, 73(10): 372-382.
[9] 陈晶晶, 占慧敏, 杨旭, 等. 基于全原子模拟的铜/石墨烯塑性变形行为与力学强化性能分析[J]. 中国表面工程, 2023, 36(4): 174-184.
CHEN J J, ZHAN H M, YANG X, et al.Atomic Simulation of Plastic Deformation Behavior and Mechanics Strengthening Property for Cu/Graphene Material[J]. China Surface Engineering, 2023, 36(4): 174-184.
[10] ZHANG J R, HU T Y, WANG X Y, et al.Molecular Dynamics Simulation to Investigate Effect of Deformation of Copper-Based Graphene for Continuous/Adjacent Indentation[J]. Materials Today Communications, 2024, 41: 110642.
[11] LI L J, CAO Q Q, HU X, et al.Mechanical Properties and Fracture Mechanisms of Nanocomposites of Metal and Graphene with Overlapping Edges[J]. Langmuir, 2025, 41(6): 3812-3821.
[12] HSIA F C, HSU C C, PENG L, et al.Contribution of Capillary Adhesion to Friction at Macroscopic Solid-Solid Interfaces[J]. Physical Review Applied, 2022, 17(3): 034034.
[13] HSIA F C, FRANKLIN S, AUDEBERT P, et al.Rougher Is More Slippery: How Adhesive Friction Decreases with Increasing Surface Roughness Due to the Suppression of Capillary Adhesion[J]. Physical Review Research, 2021, 3(4): 043204.
[14] ZHENG X C, CHEN S A, LI J Z, et al.Two-Dimensional Carbon Graphdiyne: Advances in Fundamental and Application Research[J]. ACS Nano, 2023, 17(15): 14309-14346.
[15] WANG Q C, YAN Z D, HU Y H, et al.Light-Boosted Osmotic Energy Conversion and Ion Pumping through a Graphdiyne Oxide-Based Membrane[J]. Journal of the American Chemical Society, 2025, 147(17): 14595-14604.
[16] GUO Y, ZHANG R, ZHANG S C, et al.Steering sp- Carbon Content in Graphdiynes for Enhanced Two- Electron Oxygen Reduction to Hydrogen Peroxide[J]. Angewandte Chemie International Edition, 2024, 63(23): e202401501.
[17] WANG J N, YAN H K, ZHAO Y X, et al.Engineering of Graphdiyne-Based Functional Coatings for the Protection of Arbitrary Shapes of Copper Substrates[J]. ACS Applied Materials & Interfaces, 2023, 15(9): 12305-12314.
[18] PLIMPTON S.Fast Parallel Algorithms for Short-Range Molecular Dynamics[J]. Journal of Computational Physics, 1995, 117(1): 1-19.
[19] TERSOFF J.Modeling Solid-State Chemistry: Interatomic Potentials for Multicomponent Systems[J]. Physical Review B, 1989, 39(8): 5566-5568.
[20] MORSE P M.Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels[J]. Physical Review, 1929, 34(1): 57-64.
[21] BRENNER D W, SHENDEROVA O A, HARRISON J A, et al.A Second-Generation Reactive Empirical Bond Order (REBO) Potential Energy Expression for Hydrocarbons[J]. Journal of Physics: Condensed Matter, 2002, 14(4): 783-802.
[22] 张琦, 陈晶晶, 宋萌萌, 等. 半导体硅器件接触时粘着产生起因的原子尺度分析[J]. 表面技术, 2021, 50(9): 269-277.
ZHANG Q, CHEN J J, SONG M M, et al.Original Analysis of Adhesion Produced for Semiconductor Silicon Device Based on Atomic Simulation[J]. Surface Technology, 2021, 50(9): 269-277.
[23] GUO J, CHEN J J, WANG Y Q.Temperature Effect on Mechanical Response of C-Plane Monocrystalline Gallium Nitride in Nanoindentation: A Molecular Dynamics Study[J]. Ceramics International, 2020, 46(8): 12686-12694.
[24] 陈晶晶, 邱小林, 李柯, 等. 纳米晶CoNiCrFeMn高熵合金力学性能的原子尺度分析[J]. 物理学报, 2022, 71(19): 363-374.
CHEN J J, QIU X L, LI K, et al.Mechanical Performance Analysis of Nanocrystalline CoNiCrFeMn High Entropy Alloy: Atomic Simulation Method[J]. Acta Physica Sinica, 2022, 71(19): 363-374.
Funding
National Natural Science Foundation of China (62563030); The Key Laboratory Project of AI Non-destructive Phenotypic Measurement Technology and Equipment in Nanchang City; Science and Techno logy Research Project of Education Department of Jiangxi Province (GJJ2402616, GJJ2402609); School Project Supported by Nanchang Institute of Technology (NLZK2401, NLZK2406, NLZK2504)