Ab-initio Investigation of Mechanical Properties of MX2(M=Zr, Hf; X=S, Se, Te) Transition Metal Dichalcogenides Nano Tubes (TMDNTs)
الموضوعات :Abdollah Haji Malekkheili 1 , Mojtaba Yaghoubi 2 , Alireza Amani 3
1 - Departments of Physics, Ayatollah Amoli Branch,Islamic Azad University, Amol, I.R., Iran
2 - Departments of Physics, Ayatollah Amoli Branch, Islamic Azad University, Amol, I.R., Iran
3 - Department of Physics, Ayatollah Amoli Branch, Islamic Azad University, Amol, I. R. Iran
الکلمات المفتاحية: Mechanical Properties, density functional theory, Transition metal dichalcogenides, Young’s modulus, Poison’s ratio,
ملخص المقالة :
Miniaturization of bulk crystals in any direction down to nanometer dimensions leads to the emergence of quantum confinement phenomenon, which is technologically favorable. Transition Metal Dichalcogenides (TMDs) are important mechanical materials that have a layered structure. In addition, ach layer consists of three atomic layers. TMD Nano Tubes (TMDNTs) can be created by rolling such a layer. This study investigates structural, mechanical, and bonding properties of TMDNTs. In particular, two important quantities, Young’s modulus and Poisson’s ratio, are calculated for 6 zigzag MX2 (M=Zr, Hf; X=S, Se, Te) nanotubes and the results are compared with those of other known nanotubes. The computed value of Young’s modulus is greater than that of blue Phosphorus and, in some cases, higher than those of WS2 nanotubes (which are experimentally synthesized). Given the increase in the bond length between M and X atoms, the ratio of Young’s modulus to Poisson’s increases as the atomic number X is reduced. However, there is no significant difference in the aforementioned quantity for ZrX2 and HfX2 nanotubes due to the close bond lengths of Zr-X and Hf-X. The band gap confirms this finding. A Mulliken charge analysis was conducted to investigate the amount of charge transfer between M and X atoms to observe the strength of bond lengths.
[1] Marco Serra, Raul Arenal and ReshefTenne, “An overview of the recent advances in inorganic nanotubes,” Nanoscale, Vol. 11, No. 17, pp. 8073-8090, 2019.
[2] Reshef Tenne, “Advances in the synthesis of inorganic nanotubes and fullerene-like nanoparticles,” Angewandte Chemie International Edition, Vol. 42, No. 42, pp. 5124-5132, 2003.
[3] Walter Kohn and Lu Jeu Sham,“Self-consistent equations including exchange and correlation effects,” Physical review, Vol. 140, No. 4A, p. A1133,1965.
[4] Azam Salmankhani, ZohreKarami, Amin Hamed Mashhadzadeh, Mohammad Reza Saeb, Vanessa Fierro and Alain Celzard, “Mechanical properties of C3N nanotubes from molecular dynamics simulation studies,”Nanomaterials, Vol. 10, No. 5, p. 894,2020.
[5] Mohammad Dastmard, Reza Ansari and Saeed Rouhi,“Mechanical properties of group IV single-walled nanotubes: a finite element approach based on the density functional theory ,” Journal of Molecular Modeling, Vol. 27, No. 6, pp. 1-9,2021.
[6] Boris I.Yakobsonand PhaedonAvouris, “Mechanical properties of carbon nanotubes,”In Carbon nanotubes, pp. 287-327. Springer, 2001.
[7] Jian Ping Lu, “Elastic properties of carbon nanotubes and nanoropes,” Physical review letters, Vol. 79, No. 7, p. 1297, 1997.
[8] Roby Cherian and Priya Mahadevan, “Elastic properties of carbon nanotubes: an atomistic approach,” Journal of nanoscience and nanotechnology, Vol. 7, No. 6, pp. 1779-1782, 2007.
[9] I.Kaplan‐Ashiri, S. R. Cohen, K. Gartsman, R. Rosentsveig, V. Ivanovskaya, T. Heine, G. Seifert, H. D. Wagner and R. Tenne, “Mechanical properties of individual WS2 nanotubes,”In AIP Conference Proceedings, American Institute of Physics,2004, pp. 306-314.
[10] Arpit Bhardwajand Phanish Suryanarayana, “Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles,”The European Physical Journal, Vol. B 95, No. 1, pp. 1-8, 2022.
[11] Taisuke Ozaki,“Variationally optimized atomic orbitals for large-scale electronic structures,”Physical Review, Vol. B 67, No. 15, p. 155108,2003.
[12] John P.Perdew, Kieron Burke and Matthias Ernzerhof, “Generalized gradient approximation made simple,”Physical review letters, Vol. 77, No. 18, p. 3865,1996.
[13] Taisuke Ozaki,“Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions,”Physical Review, Vol. B 82, No. 7, p. 075131, 2010.
[14] Hendrik J.Monkhorstand James D. Pack, “Special points for Brillouin-zone integrations,”Physical review, Vol. B 13, No. 12, p. 5188, 1976.
[15] Abdollah Haji Malekkheili, Mohammad Yuonesi, MojtabaYaghoubi and Alireza Amani,“Investigation into thermoelectric properties of M (M= Hf, Zr) X2 (X= S, Se, Te) nanotubes using first-principles calculation,”Solid State Communications, Vol. 336, p. 114289, 2021.
[16] Morton E.Gurtin,“The linear theory of elasticity,” In Linear theories of elasticity and thermoelasticity, pp. 1-295. Springer, 1973.
[17] Sergey I.Lukyanov, Andrei V. Bandura and Robert A. Evarestov, “Young's modulus and Poisson's ratio for TiO 2-based nanotubes and nanowires: modelling of temperature dependence,”RSC advances, Vol. 6, No. 19, pp. 16037-16045,2016.
[18] Junhua Hao,Zhengjia Wang, and QinghuaJin, “DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes,”Scientific Reports, Vol. 9, No. 1, pp. 1-8,2019.
[19] A.Fereidoon, M. GhorbanzadehAhangari, M. Darvish Ganji and M. Jahanshahi, “Density functional theory investigation of the mechanical properties of single-walled carbon nanotubes,”Computational materials science, Vol. 53, No. 1, pp. 377-381,2012.
[20] Daniel G.Trabada, Diego Soler-Polo, Jesus I. Mendieta-Moreno and José Ortega, “Mulliken-Dipole Population Analysis,” 2020.
[21] Christian Wagner, Steffen Hartmann, Bernhard Wunderle, Jörg Schuster, Stefan E. Schulz and Thomas Gessner, “Nanomechanics of CNTs for sensor application,”In International Multi-Conference on Systems, Signals & Devices, pp. 1-5, IEEE, 2012.
[22] Ifat Kaplan-Ashiri, Sidney R. Cohen, Konstantin Gartsman, Viktoria Ivanovskaya, Thomas Heine, Gotthard Seifert, Inna Wiesel, H. Daniel Wagner and ReshefTenne, “On the mechanical behavior of WS2 nanotubes under axial tension and compression,”Proceedings of the National Academy of Sciences, Vol. 103, No. 3, pp. 523-528, 2006.
[23] Md Mahamudujjaman, Md Afzal, R. S. Islam and S. H. Naqib, “Structural, elastic, bonding, optoelectronic, and some thermo-physical properties of transition metal dichalcogenides ZrX2 (X= S, Se, Te): Insights from ab-initio calculations,”arXiv preprint arXiv,2102.12097, 2021.
[24] Hong Jiang,“Structural and electronic properties of ZrX2 and HfX2 (X= S and Se) from first principles calculations,”The Journal of chemical physics,Vo. 134, No. 20, p. 204705,2011.
