International Journal of Nano Dimension (Int. J. Nano Dimens.) Electrical and optical properties of a small capped (5, 0) zigzag Carbon nanotube by B, N, Ge and Sn atoms: DFT theoretical calculation Volume 7 (2016) Issue 4, December 2016 2024 02 28 Electrical and optical properties of a small capped (5, 0) zigzag Carbon nanotube by B, N, Ge and Sn atoms: DFT theoretical calculation 10.7508/ijnd.2016.04.008 EN Monir Kamalian Department of Chemistry, University of Qom, Qom, Iran Electrical and optical properties of a small capped (5, 0) zigzag Carbon nanotube by B, N, Ge and Sn atoms: DFT theoretical calculation 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 (5, 0) 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. Electrical and optical properties of a small capped (5, 0) zigzag Carbon nanotube by B, N, Ge and Sn atoms: DFT theoretical calculation 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 (5, 0) 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. Journal Article 2024 02 28 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 (5, 0) 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.