A Density Functional Theory Study on Si Atom Doped (4,4) and (5,5) Carbon Nanotubes with Different Concentrations

作者：Wang, Xin; Wang, Yanli^*; Zhao, Chenhui; Su, Kehe

来源：Journal of Nanoscience and Nanotechnology, 2017, 17(6): 3824-3828.

DOI：10.1166/jnn.2017.14003

• Si-Doped Carbon Nanotubes
• Armchair
• The Periodic Boundary Condition (PBC)
• Ultra Long
• Band Structure

The Si doped armchair (4, 4) and (5, 5) single walled carbon nanotubes were studied by the first principle density functional theory at the PBC-B3LYP/3-21G(d) level. The structure parameter, energy, stability, band structure and the energy gaps were explored. Si atom doped (5, 5) carbon nanotube with the Si atomic concentrations 1/20, the Si doped models were found to have larger distortions. The ratios DL/DS for the maximum diameter (DL) and the minimum of diameter (DS) are at least 1.35. It was also found that Si needs larger energies. For the models containing the same number of primitive cells, the (4, 4) tubes show broader band gaps than the (5, 5) ones. The broadest band gap is 0.645 eV for the (4, 4) tube and 0.941 eV for the (5, 5) tube corresponding to the model with one Si atom doped in a primitive cell. All of the doped tubes are semiconductors.

• 出版日期2017-6
• 单位西北工业大学