Simulating of Boron Atoms Interacting with a (10,0) Carbon Nano Tube: A DFT Study

Ahad Khan Pyawarai^{1, 2,}

¹Physics Department, Electromechancs Faculty, Kabul, Afghanistan

²Polytechnics University, Karte-Mamorin, Kabul, Afghanistan

Cite this paper:
Ahad Khan Pyawarai. Simulating of Boron Atoms Interacting with a (10,0) Carbon Nano Tube: A DFT Study. International Journal of Physics. 2020; 8(1):29-34. doi: 10.12691/ijp-8-1-5

Abstract

Using Density functional theory, I report the effects of adsorption and substitution of boron atoms on structural and electrical properties of a (10,0) carbon nanotubes (CNTs). By considering formation energy, I found that the substitution process is an exothermic process. On the opposite the adsorption process has positive formation energy. When CNT was contaminated by boron atoms, boron atoms behave as acceptors. Boron will turn the semiconducting (10,0) CNT into a metallic nanostructure. Boron induced high polarization on the tube. When boron atoms substitute with carbon atoms, the polarization is stronger in comparison when they adsorb with CNT.

Keywords:
density functional theory heavily boron-doped carbon nanotubes band structure formation energy cohesive energy

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