A Comparative Investigation of the Mechanical Properties of Single and Bi Layer MoS2 Structures: Influences of Defect, Strain Rate and Temperature

In this paper, the mechanical properties of single and bi layer molybdenum disulfide (MoS2) structures are investigated using uniaxial tensile molecular dynamics (MD) simulation. According to the results of MD simulations, these structures show superior mechanical properties (failure strain, ultimate tensile strength and Young’s modulus) for various applications of nanodevice. The mechanical properties of single and bi layer MoS2 structures are studied at four different temperatures between 300 K and 900 K and different strain rates from 107 s-1 to 109 s-1. As temperature increases up to 900 K, the mechanical properties of single and bi layer MoS2 structures gradually decrease, due to the high temprerature’s weakening eﬀect. Also, changing of temperatures shows more effect on the bi layer MoS2 structure than single layer MoS2 structure. Furthermore, MD results show that the mechanical properties of single and bi layer MoS2 structures demonstrate increasing trend when the strain rate increases. Different strain rates indicate similar effects on the mechanical properties of single and bi layer MoS2 structures. On the other hand, the mechanical properties of these structures are adversely affected by structural defects. Accordingly, the influences of two different S atom types vacancy defect on the mechanical properties of single and bi layer MoS2 structures are examined. When the vacancy defect concentrations in MoS2 structures increase, the mechanical properties of these structures decrease significantly. In addition, S atom bi vacancy defects type exerts more effect on the mechanical properties of single and bi layer MoS2 structures than S atom single vacancy defect type do by increasing concentration. Additionally, vacancy defects indicate more influence on the bi layer MoS2 structure than single layer MoS2 structure. Finally, the results of this study make them excellent candidate for nano-mechanical systems.

PDF

___

[1] S. Das, J. A. Robinson, M. Dubey, H. Terrones and M. Terrones, “Beyond graphene: progress in novel two- dimensional materials and van derWaals solids,” Annual Review of Materials Research, vol. 45, no. 1, pp. 1–27, 2015.
[2] A. Pospischil, M. M. Furchi and T. Mueller, “Solar-energy conversion and light emission in an atomic monolayer p–n diode,” Nature Nanotechnology, vol. 9, pp. 257–261, 2014.
[3] B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti and A. Kis, “Single-layer MoS2 transistors,” Nature Nanotechnology, vol. 6, pp. 147–150, 2011.
[4] B. Liu and K. Zhou, “Recent progress on graphene-analogous 2D nanomaterials: properties, modeling and applications,” Progress in Materials Science, vol. 100, pp. 99–169, 2019.
[5] B. Mortazavi, A. Ostadhossein, T. Rabczuk and A. C. T. Van Duin, “Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation”, Physical Chemistry Chemical Physics, vol. 18, no. 34, pp. 23695–23701, 2016.
[6] H. Chang, S. Yang, J. Lee, L. Tao, W. Hwang, D. Jena, N. Lu and D. Akinwande, “High-performance, highly bendable MoS2 transistors with high-k dielectrics for flexible low-power systems,” ACS Nano, vol. 7, no. 6, pp. 5446–5452, 2013.
[7] O. Lopez-Sanchez, D. Lembke, M. Kayci, A. Radenovic and A. Kis, “Ultrasensitive photodetectors based on monolayer MoS2,” Nature Nanotechnology, vol. 8, pp. 497– 501, 2013.
[8] W. Wu, L. Wang, Y. Li, F. Zhang, L. Lin, S. Niu, D. Chenet, X. Zhang, Y. Hao, T. F. Heinz, J. Hone and Z. L. Wang, “Piezoelectricity of single-atomic-layer MoS2 for energy conversion and piezotronics,” Nature, vol. 514, no. 7523, pp. 470–474, 2014.
[9] H. Zeng, J. Dai, W. Yao, D. Xiao and X. Cui, “Valley polarization in MoS2 monolayers by optical pumping,” Nature Nanotechnology, vol. 7, pp. 490–493, 2012.
[10] K. F. Mak, K. He, J. Shan and T. F. Heinz, “Control of valley polarization in monolayer MoS2 by optical helicity,” Nature Nanotechnology, vol. 7, pp. 494– 498, 2012.
[11] K. Liu, L. Zhang, T. Cao, C. Jin, D. Qiu, Q. Zhou, A. Zettl, P. Yang, S.G. Louie and F. Wang, “Evolution of interlayer coupling in twisted molybdenum disulfide bilayers,” Nature Communications, vol. 5, no. 4966, 2014.
[12] K. F. Mak, C. Lee, J. Hone, J. Shan and T. F. Heinz, “Atomically thin MoS2: a new direct-gap semiconductor,” Physical Review Letters, vol. 105, no. 136805, 2010.
[13] P. Lu, X. Wu, W. Guo and X. C. Zeng, “Strain-dependent electronic and magnetic properties of MoS2 monolayer, bilayer, nanoribbons and nanotubes,” Physical Chemistry Chemical Physics , vol. 14, no. 37, pp. 13035-13040, 2012.
[14] S. Bhattacharyya and A. K. Singh, “Semiconductor-metal transition in semiconducting bilayer sheets of transition- metal dichalcogenides,” Physical Review B, vol. 86, no. 075454, 2012.
[15] A. E. Senturk, “Outstanding thermo- mechanical properties of graphene-like B3C3 and C3N3,” Applied Physics A, vol. 126, no. 8, pp. 1–15, 2020.
[16] A. E. Senturk, A. S. Oktem, A. E. S. Konukman, “Thermal conductivity and mechanical properties of graphene-like BC2, BC3 and B4C3”, Molecular Simulation, vol. 46, no. 12, pp. 879–888, 2020.
[17] M. A. Z. Mamun, A. A. Mohaimen and S. Subrina, “Tunable thermal conductivity of single layer MoS2 nanoribbons: an equilibrium molecular dynamics study,” Journal of Computational Electronics, vol. 19, no. 13, pp. 957–965, 2020.
[18] S. Smidstrup et al., “QuantumATK: An integrated platform of electronic and atomic-scale modelling tools”, Journal of Physics: Condensed Matter, vol. 32, no. 015901, 2020.
[19] S. Plimpton, “Fast parallel algorithms for short-range molecular dynamics,” Journal of Computational Physics, vol. 117, no. 1, 1995.
[20] A. Kandemir, H. Yapicioglu, A. Kinaci, T. Cagin and C. Sevik, “Thermal transport properties of MoS2 and MoSe2 monolayers,” Nanotechnology, vol. 27, no. 55703, 2015.
[21] M. Wen, S. N. Shirodkar, P. Plech, E. Kaxiras, R. S. Elliott and E. B. Tadmor, “A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis,” Journal of Applied Physics, vol. 122, no. 244301, 2017.
[22] J.-W. Jiang, H. S. Park and T. Rabczuk, “Molecular dynamics simulations of single- layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity,” Journal of Applied Physics, vol. 114, no. 064307, 2013.
[23] H. P. Komsa and A. V. Krasheninnikov, “Native defects in bulk and monolayer MoS2 from first principles,” Physical Review B, vol. 91, no. 125304, 2015.