Halogens Substitution Effects on Electronic and Spectral Properties of Carbon Nanotube Molecules studying with the DFT method
Mohammad, R., Jassim, S., Ahmed, L. (2021). Halogens Substitution Effects on Electronic and Spectral Properties of Carbon Nanotube Molecules studying with the DFT method. EKB Journal Management System, 64(7), 3587-3595. doi: 10.21608/ejchem.2021.74728.3680
Rajaa Mohammad; Sabeeh Jassim; Luma Ahmed. "Halogens Substitution Effects on Electronic and Spectral Properties of Carbon Nanotube Molecules studying with the DFT method". EKB Journal Management System, 64, 7, 2021, 3587-3595. doi: 10.21608/ejchem.2021.74728.3680
Mohammad, R., Jassim, S., Ahmed, L. (2021). 'Halogens Substitution Effects on Electronic and Spectral Properties of Carbon Nanotube Molecules studying with the DFT method', EKB Journal Management System, 64(7), pp. 3587-3595. doi: 10.21608/ejchem.2021.74728.3680
Mohammad, R., Jassim, S., Ahmed, L. Halogens Substitution Effects on Electronic and Spectral Properties of Carbon Nanotube Molecules studying with the DFT method. EKB Journal Management System, 2021; 64(7): 3587-3595. doi: 10.21608/ejchem.2021.74728.3680

Halogens Substitution Effects on Electronic and Spectral Properties of Carbon Nanotube Molecules studying with the DFT method

Egyptian Journal of Chemistry
Article 35, Volume 64, Issue 7, July 2021, Page 3587-3595  XML PDF (701.55 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2021.74728.3680
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Authors
Rajaa Mohammad1; Sabeeh Jassim email orcid 2; Luma Ahmedorcid 3
1Department of Physics , College of Science, University of Kerbala, Karbala, Iraq.
2Department of Physics, College of Science, University of Misan, Misan, Iraq.
3Department of chemistry, College of science, University of Kerbala
Abstract
The carbon nanotubes (CNTs) in a zigzag (4, 0) shape before and after substituted with F, Cl, and Br atoms were used as a basic computer model depending on the Quantum Espresso package DFT process (in the present work. This method demonstrated that the electronic structure, bandgap, total energy, FTIR spectrum, Raman spectrum, and depolarization spectrum can all being calculated. The simulated results are discovered that the increase in impurity atom size from F to Br as donor groups on nanotubes reduce the energy gaps from 0.959 eV to 0.674 eV, the ionization potentials from 6.088 eV to 5.729 eV, the electron affinities from 5.129 eV to 5.054 eV, and the firm energies from 5.609 eV to 5.392 eV. As a result, these substituted compounds have a high activity to act as a catalyst with broad absorption bands of the solar spectrum in the following order: Br+CNTs > Cl+CNTs > F+CNTs > CNT. This behavior will provide a better output for the solar cells and photovoltaic devices. The increment in HOMO, LUMO, and total energy magnitudes with increasing the impurity atom size from F to Br is given maximum changes, decreases band gaps, and elevated entropy values because of elevating in random.
Keywords
Carbon nanotubes; CNTs; DFT method; FTIR spectra; Raman spectra; depolarization spectra
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