A study on mechanical properties of 1H-type crystalline nickel ditelluride

Nguyen Danh Truong; Nguyen Van Quynh

doi:10.15625/2525-2518/17619

Author affiliations

Authors

Nguyen Danh Truong School of Mechanical Engineering, Hanoi University of Science and Technology, 1 Dai Co Viet, Hai Ba Trung, Ha Noi, Viet Nam
Nguyen Van Quynh Thanh Do University, km 15, Highway 32, Kim Chung, Hoai Duc, Ha Noi, Viet Nam

DOI:

https://doi.org/10.15625/2525-2518/17619

Keywords:

Nickel ditelluride, mechanical properties, missing-atom defect, size effect, molecular dynamic finite element method

Abstract

We used the molecular dynamic finite element method with Stillinger-Weber potential to study the mechanical behavior of monolayer 1H-type nickel ditelluride (1H-NiTe₂) sheets under uniaxial tension. As the size of the pristine 1H-NiTe₂ sheet increases, the Young’s modulus in the armchair direction increases by 6.2 %, while that in the zigzag one decreases by 6.0 %. Both tend to be size-independent in larger sheets and approach the same value at around 54 N/m. The ultimate stress in the armchair direction remains almost unchanged but that in the zigzag one reduces by about 9.5 % as the size inclines. Besides the influence of size, our results show that single vacancy defects strongly affect the ultimate stress and strain while having no effect on Young’s modulus and Poisson’s ratio. When a Te atom is missing at the sheet’s center, the ultimate stress in the armchair direction is reduced by 11.7 %, while a decrease of 16.0 % is caused by a Ni atom vacancy

Downloads

Download data is not yet available.

References

Singh S., Hasan M. R., Sharma P., Narang J. - Graphene nanomaterials: The wondering material from synthesis to applications, Sensors International, 2022, pp.100190. https://doi.org/10.1016/j.sintl.2022.100190. DOI: https://doi.org/10.1016/j.sintl.2022.100190

Radisavljevic B., Radenovic A., Brivio J., Giacometti V., Kis A. - Single-layer MoS2 transistors, Nature Nanotechnology 6 (2011) 147-150. https://doi.org/10.1038/nnano. 2010.279. DOI: https://doi.org/10.1038/nnano.2010.279

Lopez-Sanchez O., Lembke D., Kayci M., Radenovic A., Kis A. - Ultrasensitive photodetectors based on monolayer MoS2, Nature Nanotechnology 8 (2013) 497-501. https://doi.org/10.1038/nnano.2013.100. DOI: https://doi.org/10.1038/nnano.2013.100

Mak K. F., Lee C., Hone J., Shan J., Heinz T. F. - Atomically Thin MoS2: A New Direct-Gap Semiconductor, Physical Review Letters 105 (2010) 136805. https://doi.org/ 10.1103/PhysRevLett.105.136805. DOI: https://doi.org/10.1103/PhysRevLett.105.136805

Huo N., Yang Y., Li J. - Optoelectronics based on 2D TMDs and heterostructures. Journal of Semiconductors 38 (2017) 031002. https://doi.org/10.1088/1674-4926/38/3/031002. DOI: https://doi.org/10.1088/1674-4926/38/3/031002

Chia X., Sofer Z., Luxa J., Pumera M. - Unconventionally Layered CoTe2 and NiTe2 as Electrocatalysts for Hydrogen Evolution, Chemistry A European Journal, 23 (2017) 11719-11726. https://doi.org/ 10.1002/chem.201702753. DOI: https://doi.org/10.1002/chem.201702753

Zhao B., Dang W., Liu Y., Li B., Li J., Luo J., Zhang Z., Wu R., Ma H., Sun G., Huang Y., Duan X., Duan X. - Synthetic Control of Two-Dimensional NiTe2 Single Crystals with Highly Uniform Thickness Distributions, Journal of the American Chemical Society 140 (2018) 14217-14223. https://doi.org/10.1021/jacs.8b08124. DOI: https://doi.org/10.1021/jacs.8b08124

Nappini S., Boukhvalov D. W., D'Olimpio G., Zhang L., Ghosh B., Kuo C. N., Zhu H., Cheng J., Nardone M., Ottaviano L., Mondal D., Edla R., Fuji J., Lue C. S., Vobornik I., Yarmoff J. A., Agarwal A., Wang L., Zhang L., Bondino F., Politano A. - Transition-Metal Dichalcogenide NiTe2: An Ambient-Stable Material for Catalysis and Nanoelectronics, Advanced Functional Materials 30 (2020) 2000915. https://doi.org/10.1002/adfm.202000915. DOI: https://doi.org/10.1002/adfm.202000915

Jiang J. W., Zhou Y. P. - Parameterization of Stillinger-Weber potential for two-dimensional atomic crystals, ArXiv (2017) 484. https://doi.org/10.48550/arXiv.1704.03147. DOI: https://doi.org/10.5772/intechopen.71929

Jamil M. F., Subad R. A. S. I., Akash T. S., Bose P. - Intrinsic mechanical properties of monolayer nickel ditelluride: An atomistic study, Computational Condensed Matter 26 (2021) e00522. https://doi.org/10.1016/j.cocom.2020.e00522. DOI: https://doi.org/10.1016/j.cocom.2020.e00522

Ruzsinszky L. Y. a. Q. Y. A. A. - Negative Poisson's ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides, Nature Communications 8 (2017) 1-8. https://doi.org/10.1038/ncomms15224. DOI: https://doi.org/10.1038/ncomms15224

Le M.-Q., Nguyen D.-T. - Atomistic simulations of pristine and defective hexagonal BN and SiC sheets under uniaxial tension. Materials Science and Engineering: A, 615 (2014) 481-488. https://doi.org/10.1016/j.msea.2014.07.109. DOI: https://doi.org/10.1016/j.msea.2014.07.109

Nguyen D. T., Le M. Q., Nguyen V. T., Bui T. L. - Effects of various defects on the mechanical properties of black phosphorene, Superlattices and Microstructures 112 (2017) 186-199. https://doi.org/10.1016/j.spmi.2017.09.021. DOI: https://doi.org/10.1016/j.spmi.2017.09.021

Bao H., Huang Y., Ma F., Yang Z., Miao Y., Xu K., Chu P. K. - Size-dependent elastic modulus of single-layer MoS2 nano-sheets, Journal of Materials Science 51 (2016) 6850-6859. https://doi.org/10.1007/s10853-016-9972-x. DOI: https://doi.org/10.1007/s10853-016-9972-x

Nguyen D. T. - Size Effects on Mechanical Properties of Single Layer Molybdenum Disulfide Nanoribbon, Advances in Asian Mechanism and Machine Science, Springer International Publishing, Vol. 113, Cham, 2022, pp. 705-715. DOI: https://doi.org/10.1007/978-3-030-91892-7_67