DFT Studies on the Iodine-doped CNT and Junction between CNT and Metal

Orateur : Jaehyun LEE (Device Modellong Group, University of Glasgow)

Although CNTs have a very small effective mass, their conductance is smaller than that of Cu because of small density-of-states (DOS). The best way to solve this problem is doping. In this work, I have performed the simulations based on the density functional theory (DFT) to investigate the physical properties of iodine-doped single-wall and double-wall CNTs ; CNT(24,0), CNT(15,0)(24,0), CNT(14,0)(24,0), CNT(15,0)(25,0), and CNT(14,0)(23,0). I have found theoretically that the atomic structure is stable when iodine atoms are located inside the CNTs, and iodine atoms increase CNT’s conductance due to the Fermi-level shift. In addition, I will discuss the junctions between CNT and metal (Pd and Cu).

Télécharger dans mon agenda