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Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero-atoms-doped-Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications

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Abstract

Graphene (GR) has considered to be a promising material to build proficient graphene-doped composites photocatalyst with superior catalytic activities for wastewater treatment. During the past decade, different graphene-doped composites have been constructed and applied in numerous solar and photocatalyst fields. GR-based composites have a sufficient surface area with numerous photocatalytic sites for wastewater treatment applications. In the present study the effect of hetero-atoms Aluminum, Nitrogen, and Boron on bandgap engineering and tuning of electronic and optical properties of GR-doped-composites by density functional quantum computing calculation. Our computed results demonstrate that hetero-atoms-doped-GR composites having direct energy band (Eg) semiconductor nature with an increment from 0.0 to 1.75 eV by the inclusion of hetero-atoms in GR, maybe some extra strong sites are formed in p state into the lifting of the energy bandgap (Eg). An extensive investigation of optical conductivity illustrates that increment in peaks from 2.5 to 4.0. Due to hetero-atoms dopant the absorbance peaks are increased and moved toward higher energy absorption. Our findings reveal that as compared to pure, Al, N,B hetero-atoms, the B-doped-GR surface has a large surface area with strong active sites for wastewater treatment. These theoretical findings can be useful in practical applications for wastewater remediation through hetero-atom-doped graphene composites.

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The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Acknowledgements

This research is supported by Universiti Tun Hussein Onn Malaysia through grant Tier- (Q524). Also This work was funded by the Fundamental Research Grant Scheme awarded by the Ministry of Higher Education Malaysia [FRGS/1/2019/STG07/UTHM/02/5 (FRGS K171)].

Funding

This research is supported by Universiti Tun Hussein Onn Malaysia through grant Tier- (Q524) Also this work was funded by the Fundamental Research Grant Scheme awarded by the Ministry of Higher Education Malaysia [FRGS/1/2019/STG07/UTHM/02/5 (FRGS K171)].

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Authors and Affiliations

  1. Department of Physics and Chemistry, Faculty of Applied Sciences and Technology (FAST), Universiti Tun Hussein Onn Malaysia, Muar, Johor, Malaysia

    Muhammad Hasnain Jameel, Mohd Zul Hilmi Bin Mayzan, Muhammad Sufi bin Roslan & Mohd Arif Bin Agam

  2. Ceramic and Amorphous Group (CerAm), Faculty of Applied Sciences and Technology, Pagoh Higher Education Hub, Universiti Tun Hussein Onn Malaysia, 84600, Panchor, Johor, Malaysia

    Muhammad Hasnain Jameel, Mohd Zul Hilmi Bin Mayzan & Mohd Arif Bin Agam

  3. Scientific Research Center, Al-Ayen University, Thi-Qar, Iraq

    Abdullah Hasan Jabbar

  4. Department of Medical Physics, College of Science, Al-Qadisiyah University, Al-Qadisiyah, Iraq

    Karrar Mahdi Badi

  5. Department of Physics, College of Education for Pure Sciences, University of Babylon, 5001, Hillah, Iraq

    Alaa Nihad Tuama

Authors
  1. Muhammad Hasnain Jameel
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  2. Mohd Zul Hilmi Bin Mayzan
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  3. Muhammad Sufi bin Roslan
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  4. Mohd Arif Bin Agam
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  5. Abdullah Hasan Jabbar
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  6. Karrar Mahdi Badi
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Contributions

M.H.Jameel* wrote the first draft manuscript and performed the all calculations. M.H.Jameel* designed the computational model framework and analyzed the data. M.Z.H.Mayzan** suggested/supervised the computational model framework, and M.A.Agam and M.S.Roslan, commented on the manuscript and review it.

Corresponding authors

Correspondence to Muhammad Hasnain Jameel or Mohd Zul Hilmi Bin Mayzan.

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Jameel, M.H., Mayzan, M.Z.H.B., Roslan, M.S.b. et al. Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero-atoms-doped-Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications. Catal Lett 154, 2658–2669 (2024). https://doi.org/10.1007/s10562-023-04541-6

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