TY - EJOUR
AU - Kamalian, Monir
AU - calculation, Electrical and optical properties of a small capped (5, 0) zigzag Carbon nanotube by B, N, Ge and Sn atoms: DFT theoretical
AU - calculation, Electrical and optical properties of a small capped (5, 0) zigzag Carbon nanotube by B, N, Ge and Sn atoms: DFT theoretical
PY - 2024
DA - February
TI - Electrical and optical properties of a small capped (5, 0) zigzag Carbon nanotube by B, N, Ge and Sn atoms: DFT theoretical calculation
T2 - International Journal of Nano Dimension (Int. J. Nano Dimens.)
VL - 7
L1 - https://oiccpress.com/international-journal-of-nano-dimension/article/electrical-and-optical-properties-of-a-small-capped-5-0-zigzag-carbon-nanotube-by-b-n-ge-and-sn-atoms-dft-theoretical-calculation/
DO - 10.7508/ijnd.2016.04.008
N2 - 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.
IS - 4
PB - OICC Press
KW - Electrical Conductivity, Carbon Nanotube, Ab inito calculation, p-n junction, TD-DFT calculation 
EN -