Open Access Open Access  Restricted Access Subscription or Fee Access

Structural and Elasticity Study of ZnS and ZnO Nanotubes Synthesized by Density Functional Method

Manoj Kumar, Vijay Kumar Lamba

Abstract


A theoretical investigation on the structural and elastic property of single-walled ZnS nanotubes (SW-ZnS NTs) (with armchair and zigzag structures) and ZnO nanotubes were investigated. The stability and elastic modulus in SW-ZnS NTs and ZnO NTs were also investigated. A study was also carried out to determine the band gap energy of the nanocrystalline ZnS and ZnO. The calculation results show bond length, bond angle, strain energy, and Young’s modulus as a function of tube radius. We have seen that by increasing the diameter and proportional to the Zn-S bond length, both the stability and Young’s modulus were decreased. These properties depend on the helicity of the tube for small tube radius, while for the tube radius larger than 6.0 A; they are independent of the tube radius and helicity except for the strain energy which decreases with increasing tube radius. The stable structures were obtained by density functional calculations. The obtained results suggest this material for nano-electronic devices and applications.

Keywords: Density functional theory, nanotube, stability, elastic modulus


Full Text:

PDF

References


H.C. Ong and R.P.H. Chang. "Optical constants of wurtzite ZnS thin films determined by spectroscopic ellipsometry", Applied Physics Letters, vol. 79, no. 22, pp. 3612-3614, 2001.

S. Lijima, “Helical microtubules of graphitic carbon”, Nature, Vol. 354, pp. 56-58, 1991.

M. Ouyang, J. L. Huang, C. L. Cheung and C. M. Lieber, “Energy Gaps in ‘Metallic’ Single-Walled Carbon Nanotubes”, Science, Vol. 292, No. 5517, pp. 702- 705, 2001.

R. Tenne, L. Margulis, M. Genut and G. Hodes, “Polyhedral and Cylindrical Structures of Tungsten Disulphide,” Nature, Vol. 360, No. 6403, pp. 444-446, 1992.

M.M.J. Treacy, T.W. Ebbesen and J.M. Gibson, “Exceptionally High Young’s Modulus Observed for Individual Carbon Nanotubes”, Nature, Vol. 381, pp. 678-680, 1996.

Eric W. Wong, Paul E. Sheehan and Charles M Lieber, “Nanobeam Mechanics: Elasticity, Strength, and Toughness of Nanorods and Nanotubes”, Science, Vol. 277, pp. 1971-1975, 1997.

J.P. Lu, “Elastic properties of carbon nanotubes and nanoropes”, Physical Review Letters, Vol. 79, pp. 1297-1300, 1997.

P.M. Ajayan, T.W. Ebbesen, “Nanometre-size tubes of carbon”, Rep. Prog. Phys., Vol. 60, pp. 1025-62, 1997.

S. Lijima, C. Brabec, A. Maiti and J. Bernholc, “Structural flexibility of carbon nanotubes”, Journal of chemical physics, Vol. 104, pp. 2089-2092, 1996.

B. I. Yakobson, C. J. Brabec and J. Bernholc, “Nanomechanics of Carbon Tubes Instabilities beyond Linear Response,” Physical Review Letters, Vol. 76, No. 14, pp. 2511-2514, 1996.

A. Volodin, M. Ahlskog, E. Seynaeve, C. Van Haesendonck, A. Fonseca, and J. B. Nagy, “Imaging the elastic properties of coiled carbon nanotubes with atomic force microscopy,” Physical Review Letters Vol.84, No. 15, pp. 3342-3345, 2000.

X.H. Hang, S.Y. Xie, Z.Y. Jiang, X. Zhang, Z.Q. Tian, Z.X. Xie, R.B. Huang and L.S. Zheng, “Rational design and fabrication of ZnO nanotubes from nanowire templates in a microwave plasma system” J. Phys. Chem. B., Vol. 107, pp. 10114-10118, 2003.

M. Law, J. Goldberger and P. Yang, “Semiconductor nanowires and nanotubes”, Annu. Rev. Mater. Res., Vol. 34, pp. 83-122, 2004.

Dhas N. Arul, A. Zaban, and A. Gedanken. "Surface synthesis of zinc sulfide nanoparticles on silica microspheres: sonochemical preparation, characterization, and optical properties." Chemistry of materials, vol. 11, no. 3, pp. 806-813, 1999.

Wang Xudong, Puxian Gao, Jing Li, Christopher J. Summers, and Zhong Lin Wang. "Rectangular Porous ZnOąZnS Nanocables and ZnS Nanotubes." Adv. Mater, vol. 14, no. 23 pp. 1732-1735, 2002.

Pal Sougata, Biplab Goswami, and Pranab Sarkar. "Theoretical study on the structural, energetic, and optical properties of ZnS nanotube." The Journal of Physical Chemistry C, vol. 111, no. 4, pp. 1556-1559, 2007.

Xiong Li, Jianhong Dai, Yan Song, Guangwu Wen, and Chunlin Qin. "Investigation of photoelectrical properties of α-Si 3 N 4 nanobelts with surface modifications using first-principles calculations." Physical Chemistry Chemical Physics, vol. 18, no. 23, pp. 15686-15696, 2016.

Ma Christopher, Daniel Moore, Jing Li, and Zhong L. Wang. "Nanobelts, nanocombs, and nanowindmills of wurtzite ZnS." Advanced Materials, vol. 15, no. 3, pp. 228-231, 2003.

Chen Hongxia, Daning Shi, Jingshan Qi, Jianming Jia, and Baolin Wang. "The stability and electronic properties of wurtzite and zinc-blende ZnS nanowires." Physics Letters A, vol. 373, no. 3, pp. 371-375, 2009.

Wen Yu-Hua, Yang Zhang, Shun-Qing Wu, and Zi-Zhong Zhu. "Size-dependent elastic properties of single-walled ZnO nanotubes: A first-principles study." Journal of applied Physics, vol. 109, no. 8, pp. 084325, 2011.

C. T. White, D. H. Robertson, and J. W. Mintmire, “Density Functional Theory of Molecules, Clusters, and Solids” Phys. Rev. B, vol. 47, pp. 5485, 1993.

Perdew John P., Kieron Burke, and Matthias Ernzerhof. "Generalized gradient approximation made simple." Physical review letters, vol. 77, no. 18, pp. 3865, 1996.

Pal Sougata, Biplab Goswami, and Pranab Sarkar. "Size-dependent properties of Zn m S n clusters: A density-functional tight-binding study." The Journal of chemical physics, vol. 123, no. 4, pp. 044311, 2005.


Refbacks

  • There are currently no refbacks.