Electrical and optical properties of a small capped (۵, ۰) zigzag Carbon nanotube by B, N, Ge and Sn atoms: DFT theoretical calculation
Publish place: International Journal of Nano Dimension، Vol: 7، Issue: 4
Publish Year: 1395
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_IJND-7-4_008
تاریخ نمایه سازی: 24 تیر 1401
Abstract:
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.
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Authors
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
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