[20p-PA2-1~14] 12.2 Characterization and Materials Physics

[20p-PA2-14] A DFT Study on the Diffusion of the Li ion on a Carbon Nanotube Surface

〇Hiroshi Kawabata¹, Tachikawa Hiroto¹ (1.Hokkaido Univ.)

Keywords:carbon nanotube, diffusion, density functional theory

The diffusion of the dopant in the organic thin film damages the orientation of the semiconductor layer. It is also believed to cause charge trapping. Control of dopant diffusion leads to the development of new devices. In this study, with the purpose of obtaining the diffusion path of dopant and the activation energy of diffusion, the electronic state of the system where lithium ion was added to the carbon nanotube surface was investigated by the density functional theory.