Modification of conductive properties of (10, 0) zigzag single-walled carbon nanotubes (SWCNT) by alkali metals absorption

• Periodic properties of nanotubes were calculated by the Quantum ESPRESSO package.
• Two varietal (10, 0) SWCNT structures with different concentrations were investigated.
• Analysis of electron donating properties has been carried out by Density of States.
• The adsorption of Na atom onto (10, 0) SWCNT has resulted a somewhat novel behavior.
• The alkali metals caused a significant shift in the SWCNTs electronic properties.

We have investigated the electronic and structural properties of (10, 0) zigzag single-walled carbon nanotubes (SWCNT) which have adsorbed different alkali metals (X: Li, Na, K, and Cs) and the hydrogen atom by using Density Functional Theory (DFT). It was discovered that among the alkali elements, Li atoms form the strongest bond with SWCNT. In addition, a significant shift was observed in the electronic state of alkali-adsorbed SWCNT compared to pristine SWCNT. Finally, it was proposed that due to showing excellent electronic structure, these modified nanotubes can be applied in new electronic devices, such as transistors, and field emission displays.