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