Control of Carbon Nanotube Electronic Properties by Lithium Cation Intercalation

Oleksandr M Korsun; Oleg N Kalugin; Oleg V Prezhdo

doi:10.1021/jz502175e

Control of Carbon Nanotube Electronic Properties by Lithium Cation Intercalation

J Phys Chem Lett. 2014 Dec 4;5(23):4129-33. doi: 10.1021/jz502175e. Epub 2014 Nov 17.

Authors

Oleksandr M Korsun¹, Oleg N Kalugin¹, Oleg V Prezhdo²

Affiliations

¹ †Department of Inorganic Chemistry, V. N. Karazin Kharkiv National University, Kharkiv 61022, Ukraine.
² ‡Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States.

PMID: 26278944
DOI: 10.1021/jz502175e

Abstract

We show that the electronic properties of single walled carbon nanotubes (SWCNTs) can be tuned continuously from semiconducting to metallic by varying the location of ions inside the tubes. Focusing on the Li(+) cation inside the (26,0) zigzag semiconducting and (15,15) armchair metallic SWCNTs, we found that the Li(+)-SWCNT interaction is attractive. The interaction is stronger for the metallic SWCNT, indicating in particular that metallic tubes can enhance performance of lithium-ion batteries. The electronic properties of the metallic SWCNT are virtually independent of the presence of ions: Li(+) creates an energy level in the valence band slightly below the Fermi energy. On the contrary, the semiconducting SWCNT can be made metallic by placing ions close to the tube axis: Li(+) generates a new bottom of the conduction band. Letting the ions approach SWCNT walls recovers the semiconducting behavior.

Keywords: Carbon nanotubes; Fermi level; Free Energy Functional; electronic entropy; hole conductivity; lithium ion; metallic and semiconducting properties; Γ-point.