Monir Kamalian - Department of Physics, Science and Research Branch, Islamic Azad University, Tehran, Iran
Afshin Abbasi - Department of Chemistry, University of Qom, Qom, Iran
Yousef Seyed Jalili - Department of Physics, Science and Research Branch, Islamic Azad University, Tehran, Iran

In this study we investigate the effect of atoms such as B, N, Ge and Sn on the optical and the electrical properties of capped (۵, ۰) zigzag carbon nanotube, using DFT calculation method. These elements were attached to the one end of the carbon nanotube. We considered four different structure designs as possible candidates for a p-n junction device. The electrical properties of these structures were investigated using the quantum chemical information analysis which leads to the energy band gap, dipole moments, electrical charges and the DOS of these structures. Further TD-DFT calculations were performed to obtain the optical properties of the structure designs to investigate the electron mobility, indicating higher conductivity and higher rectifying voltage in the CNT terminated by Sn.

Ab inito calculation, Carbon Nanotube, Electrical conductivity, p-n junction, TD-DFT calculation