Strain modulated band gaps of semiconducting zigzag single walled carbon nanotubes

Abstract

Strain can alter the electronic properties of materials. At the nanoscale, small displacements of atoms could have large effects. In this study, we have examined how elastic strain can modify the energy band gaps of semiconducting zigzag Single Walled Carbon Nanotubes (SWCNTs). The electronic structure of SWCNTs have been computed for each deformed configurations by means of real space, Order(N) Tight Binding Molecular Dynamic (O(N) TBMD) simulations. During the applications of uniaxial strain, carbon atoms are moved slightly from their equilibrium positions, but their atomic bonds are not broken. Three different kinds of semiconducting zigzag SWCNTs are chosen. (12,0) SWCNT, although a semiconducting SWCNT, is quasi-metallic in its pristine state. Application of stretching and compression opens its band gap. Thus under strain (12,0) SWCNT shows metallic-semiconducting transitions. (13,0) and (14,0) zigzag SWCNTs are semiconductors having energy band gap values of 0.44eV and 0.55eV in their pristine state. The energy band gap of (13,0) SWCNT decreases with increasing absolute value of compression. On the other hand, the energy band gap of (14,0) SWCNT decreases with increasing value of tension. So in both cases, the energy band gap closes and semiconducting metallic transitions are observed. Flexibilities of the stretched hexagonal network of SWCNTs are displayed in terms of carbon-carbon bond-lengths, bond-angles and radial distribution functions. Correlations between the strain induced structural changes and the electronic properties of SWCNTs are discussed.