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First-principles study on electronic and optical properties of single-walled carbon nanotube under an external electric field

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Abstract

In this study, the electronic and optical properties of one-dimensional (1D) single-walled carbon nanotube (SWCNT) nanostructures, and under the external electric field \(({E}_{ext})\) applied in the z-direction, are investigated using density functional theory (DFT) calculations. The applied \({E}_{ext}\) leads to significant modulation of the bandgap and changes the total density of states (TDOS), partial density of states (PDOS), absorption coefficient, dielectric function, optical conductivity, refractive index, and the loss function. The application of the \({E}_{ext}\) on the SWCNT/Carboxyl structure leads to tighten its bandgap. The peaks of TDOS around the Fermi level are very weak. The absorption coefficient increases in visible range and decreases in ultraviolet (UV) domain proportionally with the \({E}_{ext}\). It is found that electronic structures and optical properties of the SWCNT/Carboxyl could be affected by the \({E}_{ext}\). All these results provide the important information for understanding and controlling the electronic and optical properties of 1D crystals by the \({E}_{ext}\). This study establishes a theoretical foundation for our future experimental work regarding optoelectronic properties of the SWCNT/Carboxyl material.

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All data generated or analyzed during this study are included in this published article.

Code availability

We have used CASTEP code by OTFG ultrasoft pseudopotentials (Material Studio).

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Acknowledgements

In conclusion, the authors sincerely thank all that contributed to this scientific work and particularly UNESCO UNISA Africa Chair in Nanosciences & Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa, and Sultan Moulay Slimane University Beni Mellal Morocco.

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Authors and Affiliations

  1. Energy and Materials Engineering Laboratory “LGEM”, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, 23000, Beni Mellal, Morocco

    Omar Bajjou

  2. LDD, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, 23000, Beni Mellal, Morocco

    Abdelhafid Najim

  3. Research Laboratory in Physics and Sciences for Engineers (LRPSI), Poly-disciplinary Faculty, Sultan Moulay Slimane University, Beni Mellal, Morocco

    Khalid Rahmani

  4. Faculty of Applied Sciences, Ibn Zohr University, Ait Melloul, Morocco

    Mohammed Khenfouch

  5. UNESCO UNISA Africa Chair in Nanosciences & Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa

    Omar Bajjou & Mohammed Khenfouch

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  1. Omar Bajjou
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The authors have approved the manuscript and agree with submission to your esteemed journal. All authors have participated in (a) conception and design, or analysis and interpretation of the data; (b) drafting the article or revising it critically for important intellectual content; and (c) approval of the final version.

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Correspondence to Omar Bajjou.

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Bajjou, O., Najim, A., Rahmani, K. et al. First-principles study on electronic and optical properties of single-walled carbon nanotube under an external electric field. J Mol Model 28, 97 (2022). https://doi.org/10.1007/s00894-022-05090-2

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